ContaminantDB: Carpropamid

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:41:47 UTC

Update Date

2016-11-09 01:13:45 UTC

Accession Number

CHEM008247

Identification

Common Name

Carpropamid

Class

Small Molecule

Description

A cyclopropylcarboxamide obtained by formal condensation of the carboxy group of 2,2-dichloro-1-ethyl-3-methylcyclopropanecarboxylic acid with the amino group of 1-(4-chlorophenyl)ethylamine. A rice fungicide with specific action against Pyricularia oryzae. It is not highly toxic to mammals but shows a moderate level of toxicity to birds, fish and earthworms.

Contaminant Sources

My Exposome Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(1Rs,3Sr)-2,2-dichloro-N-(R)-1-(4-Chlorophenyl)ethyl-1-ethyl-3-methylcyclopropanecarboxamide	MeSH
Carpropamid	MeSH

Chemical Formula

C₁₅H₁₈Cl₃NO

Average Molecular Mass

334.670 g/mol

Monoisotopic Mass

333.045 g/mol

CAS Registry Number

104030-54-8

IUPAC Name

2,2-dichloro-N-[1-(4-chlorophenyl)ethyl]-1-ethyl-3-methylcyclopropane-1-carboximidic acid

Traditional Name

carpropamid

SMILES

CCC1(C(C)C1(Cl)Cl)C(O)=NC(C)C1=CC=C(Cl)C=C1

InChI Identifier

InChI=1S/C15H18Cl3NO/c1-4-14(10(3)15(14,17)18)13(20)19-9(2)11-5-7-12(16)8-6-11/h5-10H,4H2,1-3H3,(H,19,20)

InChI Key

RXDMAYSSBPYBFW-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as chlorobenzenes. Chlorobenzenes are compounds containing one or more chlorine atoms attached to a benzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Halobenzenes

Direct Parent

Chlorobenzenes

Alternative Parents

Substituents

Chlorobenzene
Aryl chloride
Aryl halide
Fatty acyl
Cyclopropanecarboxylic acid or derivatives
Fatty amide
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Alkyl chloride
Organochloride
Organohalogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Alkyl halide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

monochlorobenzenes (CHEBI:3434 )
amide fungicide (CHEBI:3434 )
cyclopropylcarboxamide (CHEBI:3434 )
Amide fungicides (C10932 )

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	0.00017 g/L	ALOGPS
logP	5.24	ALOGPS
logP	5.76	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	4.22	ChemAxon
pKa (Strongest Basic)	2.15	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	4	ChemAxon
Refractivity	84.81 m³·mol⁻¹	ChemAxon
Polarizability	33.25 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0409000000-ffc92cd9194bed3f39a0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fc9-0903000000-0fa705e2af53977dfcda	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f79-0900000000-30a48ca6dc4f55b0c6cd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0209000000-88f54624b976d289bcdc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-1925000000-a736e1f3b06ecce321d2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f6x-3900000000-49f2e5dbf53a31b95d5a	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

Not Available

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

Not Available

Chemspider ID

Not Available

ChEBI ID

3434

PubChem Compound ID

153847

Kegg Compound ID

C10932

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=11455653

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=9665698

Carpropamid (CHEM008247)

Structure for CHEM008247: Carpropamid