ChemSpider 2D Image | Esfenvalerate | C25H22ClNO3

Esfenvalerate

  • Molecular FormulaC25H22ClNO3
  • Average mass419.900 Da
  • Monoisotopic mass419.128815 Da
  • ChemSpider ID8517510
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2S)-2-(4-Chlorophényl)-3-méthylbutanoate de (S)-cyano(3-phénoxyphényl)méthyle [French] [ACD/IUPAC Name]
(S-(R*,R*))-Cyano(3-phenoxyphenyl)methyl 4-chloro-2-(1-methylethyl)benzeneacetate
(S)-a-Cyano-3-phenoxybenzyl (S)-2-(4-chlorophenyl)-3-methylbutyrate
(S)-Cyan(3-phenoxyphenyl)methyl-(2S)-2-(4-chlorphenyl)-3-methylbutanoat [German] [ACD/IUPAC Name]
(S)-Cyano(3-phenoxyphenyl)methyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate [ACD/IUPAC Name]
(S)-α-Cyano-3-phenoxybenzyl (S)-2-(4-chlorophenyl)-3-methylbutyrate
66230-04-4 [RN]
Asana [Trade name]
Asana XL [Trade name]
Benzeneacetic acid, 4-chloro-α-(1-methylethyl)-, (S)-cyano(3-phenoxyphenyl)methyl ester, (αS)- [ACD/Index Name]
More...

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

HSDB 6625 [DBID]
OMS 3023 [DBID]
S 1844 [DBID]
BRN 4275674 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 538.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.6±3.0 kJ/mol
Flash Point: 279.7±30.1 °C
Index of Refraction: 1.586
Molar Refractivity: 116.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.68
ACD/LogD (pH 5.5): 6.28
ACD/BCF (pH 5.5): 34678.29
ACD/KOC (pH 5.5): 61852.47
ACD/LogD (pH 7.4): 6.28
ACD/BCF (pH 7.4): 34678.29
ACD/KOC (pH 7.4): 61852.47
Polar Surface Area: 59 Å2
Polarizability: 46.2±0.5 10-24cm3
Surface Tension: 47.4±3.0 dyne/cm
Molar Volume: 346.8±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) =  6.76
    Log Kow (Exper. database match) =  6.20
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.14E-008  (Modified Grain method)
    MP  (exp database):  59.5 deg C
    BP  (exp database):  300 @ 37 mm Hg deg C
    VP  (exp database):  1.50E-09 mm Hg at 25 deg C
    Subcooled liquid VP: 3.29E-009 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):  0.006345
       log Kow used: 6.20 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.024 mg/L (22 deg C)
        Exper. Ref:  SCHIMMEL,SC ET AL. (1983); SEAWATER
     Water Sol (Exper. database match) =  0.002 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1997)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0061748 mg/L
    Wat Sol (Exper. database match) =  0.02
       Exper. Ref:  SCHIMMEL,SC ET AL. (1983); SEAWATER
    Wat Sol (Exper. database match) =  0.00
       Exper. Ref:  TOMLIN,C (1997)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-007  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 3.45E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.605E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.20  (exp database)
  Log Kaw used:  -4.771  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.971
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1611
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0115  (months      )
   Biowin4 (Primary Survey Model) :   3.2538  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1172
   Biowin6 (MITI Non-Linear Model):   0.0222
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6120
 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):  4.39E-007 Pa (3.29E-009 mm Hg)
  Log Koa (Koawin est  ): 10.971
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.84 
       Octanol/air (Koa) model:  0.023 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.648 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.2947 E-12 cm3/molecule-sec
      Half-Life =     0.480 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.757 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.415E+005
      Log Koc:  5.645 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.590E-003  L/mol-sec
  Kb Half-Life at pH 8:       4.785  years  
  Kb Half-Life at pH 7:      47.851  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.074 (BCF = 1.186e+004)
       log Kow used: 6.20 (expkow database)

 Volatilization from Water:
    Henry LC:  3.45E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 3.478E+004  hours   (1449 days)
    Half-Life from Model Lake : 3.796E+005  hours   (1.582E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.84  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.07  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       0.0689          11.5         1000       
   Water     2.28            1.44e+003    1000       
   Soil      39.9            2.88e+003    1000       
   Sediment  57.7            1.3e+004     0          
     Persistence Time: 4.53e+003 hr




                    

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