ContaminantDB: Flufenacet

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (6)XML

Record Information

Version

1.0

Creation Date

2013-04-25 07:56:51 UTC

Update Date

2016-11-09 01:08:58 UTC

Accession Number

CHEM002804

Identification

Common Name

Flufenacet

Class

Small Molecule

Description

Flufenacet is a thiadiazole herbicide which is applied to the soil surface or incorporated preemergence in field corn, corn grown for silage, or soybeans to control certain annual grasses and broadleaf weeds.

Contaminant Sources

My Exposome Chemicals
STOFF IDENT Compounds
T3DB toxins
ToxCast & Tox21 Chemicals

Contaminant Type

Amide
Amine
Ether
Herbicide
Organic Compound
Organofluoride
Pesticide
Synthetic Compound

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4'-Fluoro-N-isopropyl-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yloxy]acetanilide	ChEBI
Thiafluamide	ChEBI
N-(4-Fluorophenyl)-N-(1-methylethyl)-2-((5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl)oxy)acetamide	MeSH

Chemical Formula

C₁₄H₁₃F₄N₃O₂S

Average Molecular Mass

363.331 g/mol

Monoisotopic Mass

363.066 g/mol

CAS Registry Number

142459-58-3

IUPAC Name

N-(4-fluorophenyl)-N-(propan-2-yl)-2-{[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy}acetamide

Traditional Name

fluthiamide

SMILES

CC(C)N(C(=O)COC1=NN=C(S1)C(F)(F)F)C1=CC=C(F)C=C1

InChI Identifier

InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3

InChI Key

IANUJLZYFUDJIH-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
Alkyl aryl ether
Fluorobenzene
Halobenzene
Aryl fluoride
Aryl halide
Azole
Heteroaromatic compound
Thiadiazole
Tertiary carboxylic acid amide
Carboxamide group
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Ether
Organic nitrogen compound
Organohalogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Alkyl halide
Alkyl fluoride
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

thiadiazoles (CHEBI:81920 )
aromatic amide (CHEBI:81920 )
monofluorobenzenes (CHEBI:81920 )
Anilide herbicides (C18731 )

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Membrane

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

Solid

Appearance

White powder.

Experimental Properties

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

Predicted Properties

Property	Value	Source
Water Solubility	0.014 g/L	ALOGPS
logP	3.1	ALOGPS
logP	3.22	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	12.58	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	55.32 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	79.64 m³·mol⁻¹	ChemAxon
Polarizability	30.45 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	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	splash10-0iki-3903000000-4263585cbd643a9c7e2c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-00fr-1900000000-084c134d99e7915a32d8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0fk9-0900000000-34628cab0cf0b4ce6d8f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-00di-1900000000-6ba6acefc62967fc8ce2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-00di-0900000000-ce4e1c83cb8d8e2635bd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0uk9-0900000000-d3745649c24f489d5d4f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-00fs-2900000000-76eef63e336231e7a8f3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0udi-0900000000-0f90c913c0a6f45cc3a7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0udl-0900000000-b34e34f3992e23f85da0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0uk9-0900000000-2840cde194211489b7ce	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-0fk9-0900000000-4efc9d16254e4914aca9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0900000000-4ddd5736aee6726d7a4e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0uk9-0900000000-9953b33bd6db0e9ac98a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0udi-0900000000-7e0c95c0d5c0dc0aad9b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0006-0900000000-ed952cde4d3c07a5006a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-00di-1900000000-09bcf0d2259bca3eeb41	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0902000000-4f36ba4c74ce78ff86f0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-0006-0900000000-9f855d9d803cb237ad5d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0006-0900000000-c4f5a1e9799f83cfc3db	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-0006-0900000000-4f773d8f0a9dfba9e7ef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0339000000-a1c692043f1a67db27d7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dl-0935000000-4b5746334f352e2ecc02	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zgi-3910000000-ec5d26ca94fff048c7e7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0629000000-6d6a4877223dae838465	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-2590000000-ad07d71aa40263f28ccb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-5910000000-b8f1b2dc0276f2dfba44	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)

No indication of carcinogenicity to humans (not listed by IARC).

Uses/Sources

This is a man-made compound that is used as a pesticide.

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

HMDB0252330

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

Flufenacet

Chemspider ID

77944

ChEBI ID

81920

PubChem Compound ID

Not Available

Kegg Compound ID

C18731

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=24007479

Flufenacet (CHEM002804)

Structure for CHEM002804: Flufenacet