ContaminantDB: Fluacrypyrim

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:43:26 UTC

Update Date

2016-11-09 01:13:46 UTC

Accession Number

CHEM008309

Identification

Common Name

Fluacrypyrim

Class

Small Molecule

Description

Contaminant Sources

My Exposome Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Methyl (2E)-2-[2-({[2-isopropoxy-6-(trifluoromethyl)pyrimidin-4-yl]oxy}methyl)phenyl]-3-methoxyacrylate	ChEBI
Methyl (2E)-2-[2-({[2-isopropoxy-6-(trifluoromethyl)pyrimidin-4-yl]oxy}methyl)phenyl]-3-methoxyacrylic acid	Generator
Methyl (e)-3-methoxy-2-[2-[[2-propan-2-yloxy-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoic acid	Generator
Fluacrypyrim	MeSH

Chemical Formula

C₂₀H₂₁F₃N₂O₅

Average Molecular Mass

426.392 g/mol

Monoisotopic Mass

426.140 g/mol

CAS Registry Number

229977-93-9

IUPAC Name

methyl (2E)-3-methoxy-2-[2-({[2-(propan-2-yloxy)-6-(trifluoromethyl)pyrimidin-4-yl]oxy}methyl)phenyl]prop-2-enoate

Traditional Name

fluacrypyrim

SMILES

[H]\C(OC)=C(/C(=O)OC)C1=CC=CC=C1COC1=NC(OC(C)C)=NC(=C1)C(F)(F)F

InChI Identifier

InChI=1S/C20H21F3N2O5/c1-12(2)30-19-24-16(20(21,22)23)9-17(25-19)29-10-13-7-5-6-8-14(13)15(11-27-3)18(26)28-4/h5-9,11-12H,10H2,1-4H3/b15-11+

InChI Key

MXWAGQASUDSFBG-RVDMUPIBSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenyl-beta-methoxyacrylates. These are aromatic compounds containing a methyl-3-methoxyacrylate moiety that carries a benzyl group at the C-alpha carbon.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenyl-beta-methoxyacrylates

Direct Parent

Phenyl-beta-methoxyacrylates

Alternative Parents

Substituents

Phenyl-beta-methoxyacrylate
Styrene
Alkyl aryl ether
Pyrimidine
Methyl ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Vinylogous ester
Heteroaromatic compound
Carboxylic acid ester
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Organic oxide
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Organic oxygen compound
Organopnictogen compound
Organic nitrogen compound
Alkyl fluoride
Alkyl halide
Carbonyl group
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

pyrimidines (CHEBI:38591 )
methyl ester (CHEBI:38591 )
enoate ester (CHEBI:38591 )
organofluorine acaricide (CHEBI:38591 )
enol ether (CHEBI:38591 )
Acaricides (C18595 )

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	0.018 g/L	ALOGPS
logP	4.26	ALOGPS
logP	4.9	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	79.77 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	102.47 m³·mol⁻¹	ChemAxon
Polarizability	40.29 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004s-0009400000-b9892e3671c803aacbfd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0229000000-f1b9b2e9c1f0d46a8894	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052r-5139000000-7825d795970cbe2a8732	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-1024900000-7a60bacc7e983c3d8b48	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002b-1294300000-11bd2f760a626f6ea5be	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0536-9121000000-6abd584db19f79ffd432	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

38591

PubChem Compound ID

9954185

Kegg Compound ID

C18595

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Fluacrypyrim (CHEM008309)

Structure for CHEM008309: Fluacrypyrim