ChemSpider 2D Image | bifenthrin | C23H22ClF3O2

bifenthrin

  • Molecular FormulaC23H22ClF3O2
  • Average mass422.868 Da
  • Monoisotopic mass422.126038 Da
  • ChemSpider ID9114004
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1S,3S)-3-[(1Z)-2-Chloro-3,3,3-trifluoro-1-propén-1-yl]-2,2-diméthylcyclopropanecarboxylate de (2-méthyl-3-biphénylyl)méthyle [French] [ACD/IUPAC Name]
(2-Methyl-3-biphenylyl)methyl (1S,3S)-3-[(1Z)-2-chloro-3,3,3-trifluoro-1-propen-1-yl]-2,2-dimethylcyclopropanecarboxylate [ACD/IUPAC Name]
(2-Methyl-3-biphenylyl)methyl-(1S,3S)-3-[(1Z)-2-chlor-3,3,3-trifluor-1-propen-1-yl]-2,2-dimethylcyclopropancarboxylat [German] [ACD/IUPAC Name]
82657-04-3 [RN]
bifenthrin [Wiki]
Cyclopropanecarboxylic acid, 3-[(1Z)-2-chloro-3,3,3-trifluoro-1-propen-1-yl]-2,2-dimethyl-, (2-methyl[1,1'-biphenyl]-3-yl)methyl ester, (1S,3S)- [ACD/Index Name]
MFCD00143694 [MDL number]
UNII-6B66JED0KN
(1S,3S)-3-((Z)-2-Chloro-3,3,3-trifluoro-propenyl)-2,2-dimethyl-cyclopropanecarboxylic acid 2-methyl-biphenyl-3-ylmethyl ester
(2-methyl-3-phenylphenyl)methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

34314_RIEDEL [DBID]
36993_RIEDEL [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 453.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.3±3.0 kJ/mol
Flash Point: 136.5±17.9 °C
Index of Refraction: 1.564
Molar Refractivity: 108.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.30
ACD/LogD (pH 5.5): 6.93
ACD/BCF (pH 5.5): 108403.96
ACD/KOC (pH 5.5): 139850.41
ACD/LogD (pH 7.4): 6.93
ACD/BCF (pH 7.4): 108403.96
ACD/KOC (pH 7.4): 139850.41
Polar Surface Area: 26 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 335.0±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  8.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.91E-007  (Modified Grain method)
    MP  (exp database):  69 deg C
    VP  (exp database):  1.80E-07 mm Hg at 25 deg C
    Subcooled liquid VP: 4.9E-007 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.0002407
       log Kow used: 8.15 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.1 mg/L ( deg C)
        Exper. Ref:  TOMLIN,C (1997)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2432e-005 mg/L
    Wat Sol (Exper. database match) =  0.10
       Exper. Ref:  TOMLIN,C (1997)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-005  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.00E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.039E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.15  (KowWin est)
  Log Kaw used:  -4.388  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  12.538
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0874
   Biowin2 (Non-Linear Model)     :   0.0031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4538  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8745  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0021
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4191
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.53E-005 Pa (4.9E-007 mm Hg)
  Log Koa (Koawin est  ): 12.538
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0459 
       Octanol/air (Koa) model:  0.847 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.624 
       Mackay model           :  0.786 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.6166 E-12 cm3/molecule-sec
      Half-Life =     0.361 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.334 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.162663 E-17 cm3/molecule-sec
      Half-Life =     7.045 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.705 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.228E+006
      Log Koc:  6.509 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.021E-002  L/mol-sec
  Kb Half-Life at pH 8:     199.518  days   
  Kb Half-Life at pH 7:       5.463  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.581 (BCF = 38.13)
       log Kow used: 8.15 (estimated)

 Volatilization from Water:
    Henry LC:  1E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       1206  hours   (50.25 days)
    Half-Life from Model Lake : 1.333E+004  hours   (555.4 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0309          8.24         1000       
   Water     0.748           4.32e+003    1000       
   Soil      40              8.64e+003    1000       
   Sediment  59.2            3.89e+004    0          
     Persistence Time: 1.08e+004 hr




                    

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