Bifenazate (CHEM002759)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesTargets (17)XML
Record Information
Version1.0
Creation Date2013-04-25 07:56:50 UTC
Update Date2016-11-09 01:08:58 UTC
Accession NumberCHEM002759
Identification
Common NameBifenazate
ClassSmall Molecule
DescriptionBifenazate is a pesticide use for control of mite pests on greenhouse, shadehouse, nursery, field, landscape and interiorscape grown ornamental plants. Bifenazate possesses low acute toxicity by all routes of exposure (Category IV) with no evidence of dermal sensitization potential. It is non-irritating to skin and minimally irritating to eyes. Bifenazate is negative for mutagenic potential in a battery of required mutagenicity studies.
Contaminant Sources
  • STOFF IDENT Compounds
  • T3DB toxins
  • ToxCast & Tox21 Chemicals
Contaminant Type
  • Acaricide
  • Ester
  • Ether
  • Hydrazine
  • Lachrymator
  • Organic Compound
  • Pesticide
  • Synthetic Compound
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
2-(4-Methoxy(1,1'-biphenyl)-3-yl)hydrazinecarboxylic acid 1-methylethyl esterChEBI
Isopropyl 2-(4-methoxybiphenyl-3-yl)hydrazinecarboxylateChEBI
2-(4-Methoxy(1,1'-biphenyl)-3-yl)hydrazinecarboxylate 1-methylethyl esterGenerator
Isopropyl 2-(4-methoxybiphenyl-3-yl)hydrazinecarboxylic acidGenerator
Bifenazic acidGenerator
Chemical FormulaC17H20N2O3
Average Molecular Mass300.352 g/mol
Monoisotopic Mass300.147 g/mol
CAS Registry Number149877-41-8
IUPAC NameN'-{4-methoxy-[1,1'-biphenyl]-3-yl}(propan-2-yloxy)carbohydrazide
Traditional Namefloramite
SMILESCOC1=C(NNC(=O)OC(C)C)C=C(C=C1)C1=CC=CC=C1
InChI IdentifierInChI=1S/C17H20N2O3/c1-12(2)22-17(20)19-18-15-11-14(9-10-16(15)21-3)13-7-5-4-6-8-13/h4-12,18H,1-3H3,(H,19,20)
InChI KeyVHLKTXFWDRXILV-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBiphenyls and derivatives
Direct ParentBiphenyls and derivatives
Alternative Parents
Substituents
  • Biphenyl
  • Methoxyaniline
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenylhydrazine
  • Phenol ether
  • Alkyl aryl ether
  • Carbonic acid derivative
  • Ether
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Membrane
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
Applications
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateSolid
AppearanceWhite powder.
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.016 g/LALOGPS
logP3.31ALOGPS
logP3.95ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)13.69ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area59.59 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity86.54 m³·mol⁻¹ChemAxon
Polarizability32.87 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - NA , positivesplash10-00di-0049000000-4f5710f624d7de883241Spectrum
LC-MS/MSLC-MS/MS Spectrum - NA , positivesplash10-00di-0489000000-6e7624fa9659de75ea6cSpectrum
LC-MS/MSLC-MS/MS Spectrum - NA , positivesplash10-00di-0039000000-19f184e0a252cf343f63Spectrum
LC-MS/MSLC-MS/MS Spectrum - NA , positivesplash10-00dj-0900000000-7a14c08af289250d2c05Spectrum
LC-MS/MSLC-MS/MS Spectrum - NA , positivesplash10-00dj-0900000000-20e547f73688ca99a167Spectrum
LC-MS/MSLC-MS/MS Spectrum - NA , positivesplash10-0g4j-0900000000-218dd11af79cda204e18Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0r03-3093000000-568c60b7783723b3e962Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03xr-1190000000-2adb312d076c3f6dc3d3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ox-9430000000-07fe5ca631f6f4533f8aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000j-2190000000-b2d94644b7d280ba8293Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052r-1190000000-95a387be7523db71e7daSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-6960000000-079a0a6d49c77a38c5bcSpectrum
MSMass Spectrum (Electron Ionization)splash10-0f6t-2911000000-afff18cfccc6ae632d10Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)No indication of carcinogenicity to humans (not listed by IARC).
Uses/SourcesThis is a man-made compound that is used as a pesticide.
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID38660
PubChem Compound ID176879
Kegg Compound IDC18589
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=17880043
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=17972019
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=18593182
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=19165831
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=19253653
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=19330529
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=19771398
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=20309850
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=20685616
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=20735493