ContaminantDB: N-(3,4-Dichlorophenyl)propanamide

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 01:40:25 UTC

Update Date

2016-11-09 01:09:19 UTC

Accession Number

CHEM004299

Identification

Common Name

N-(3,4-Dichlorophenyl)propanamide

Class

Small Molecule

Description

An anilide resulting from the formal condensation of the carboxy group of propanoic acid with the amino group of 3,4-dichloroaniline. It is a herbicide used for the treatment of numerous grasses and broad-leaved weeds in rice, potatoes, and wheat.

Contaminant Sources

Clean Air Act Chemicals
HPV EPA Chemicals
My Exposome Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3',4'-Dichlorophenylpropionanilide	ChEBI
3',4'-Dichloropropionanilide	ChEBI
3,4-DCPA	ChEBI
3,4-Dichloropropionanilide	ChEBI
Arrosol	ChEBI
BAY 30130	ChEBI
Cekupropanil	ChEBI
Chem rice	ChEBI
Chem-rice	ChEBI
Crystal propanil-4	ChEBI
DCPA	ChEBI
Dipram	ChEBI
DPA	ChEBI
Dropaven	ChEBI
Erban	ChEBI
FW 734	ChEBI
Herbax	ChEBI
Herbax 4E	ChEBI
N-(3,4-Dichlorophenyl)propionamide	ChEBI
Prop job	ChEBI
Prop-job	ChEBI
Propanac	ChEBI
Propanex	ChEBI
Propanile	ChEBI
Propanilo	ChEBI
Propasint	ChEBI
Riselect	ChEBI
Rogue	ChEBI
S 10145	ChEBI
Stam	ChEBI
Stam 80 edf	ChEBI
Stam F 34	ChEBI
Stam m-4	ChEBI
Stampede	ChEBI
Strel	ChEBI
Supernox	ChEBI
Surcopur	ChEBI
Surpur	ChEBI
Synpran N	ChEBI
Vertac	ChEBI
Wham DF	ChEBI
Wham ez	ChEBI
N-(3,4-Dichlorophenyl)propanamide	Kegg
Propagrin 36	MeSH
Propanil	MeSH
36, Propagrin	MeSH
Propanide	MeSH

Chemical Formula

C₉H₉Cl₂NO

Average Molecular Mass

218.080 g/mol

Monoisotopic Mass

217.006 g/mol

CAS Registry Number

709-98-8

IUPAC Name

N-(3,4-dichlorophenyl)propanimidic acid

Traditional Name

Stam

SMILES

CCC(O)=NC1=CC(Cl)=C(Cl)C=C1

InChI Identifier

InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13)

InChI Key

LFULEKSKNZEWOE-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Anilides

Alternative Parents

Substituents

Anilide
1,2-dichlorobenzene
N-arylamide
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Organochloride
Organohalogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

anilide (CHEBI:34936 )
Anilide herbicides (C14229 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.048 g/L	ALOGPS
logP	3.06	ALOGPS
logP	3.85	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	4.36	ChemAxon
pKa (Strongest Basic)	1.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	32.59 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	55.91 m³·mol⁻¹	ChemAxon
Polarizability	21 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-01u0-7900000000-a15ef9a25b058088cd37	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-004i-0900000000-ae3b9f40091a5fbfaa0b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-01t9-0900000000-01d9ec2ac33319156ccc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-004i-0900000000-c3a12b9d70953852e6f1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0900000000-66508c30de2e781ee790	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-0aor-0960000000-a306f2f8480605b3a142	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0290000000-ca3139bbb06c285007a8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-004i-0900000000-b615a99400f5b49fab89	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0910000000-f0563529e026cbd46dd1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-004i-0900000000-a681a987b85e4b74aeb4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-066r-0690000000-54d40f4d40ba2d5f00c2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-01b9-0190000000-29d6079396867ea52db6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0bt9-0900000000-3c1389a1f75e7a0488ac	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-0ab9-2900000000-9e1b024a32320dcaa16e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-0a4i-0900000000-146a027475ac4b4f7363	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-0a4i-0900000000-22cb10416a52a97225e6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-014i-0290000000-8781e6b2138e5731d1f2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-0bt9-0900000000-4be2779aca9b65bc0d13	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-066r-0690000000-7facfcea74946fc4da71	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-0a4i-0920000000-0f5bcd380b83ad060030	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0190000000-2a7fd031316da828310f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0cfr-9470000000-2fef99d07f7dbdb9ee40	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-08ir-4910000000-1952979bca55b377ca99	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0290000000-f803dfcdd2de687db88a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-066r-2960000000-2243e526ff5bd2a6f44f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-3900000000-7701d77ef0e450c2b84e	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0256817

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Propanil

Chemspider ID

4764

ChEBI ID

34936

PubChem Compound ID

Not Available

Kegg Compound ID

C14229

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=19953415

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=25422118

3. https://www.ncbi.nlm.nih.gov/pubmed/?term=30230318

4. https://www.ncbi.nlm.nih.gov/pubmed/?term=30317116

N-(3,4-Dichlorophenyl)propanamide (CHEM004299)

Structure for CHEM004299: N-(3,4-Dichlorophenyl)propanamide