ChemSpider 2D Image | Transfluthrin (JAN) | C15H12Cl2F4O2

Transfluthrin (JAN)

  • Molecular FormulaC15H12Cl2F4O2
  • Average mass371.154 Da
  • Monoisotopic mass370.015045 Da
  • ChemSpider ID570973
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(1R,3S)-3-(2,2-Dichlorovinyl)-2,2-diméthylcyclopropanecarboxylate de 2,3,5,6-tétrafluorobenzyle [French] [ACD/IUPAC Name]
(1R-trans)-(2,3,5,6-Tetrafluorophenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate
118712-89-3 [RN]
2,3,5,6-Tetrafluorbenzyl-(1R,3S)-3-(2,2-dichlorvinyl)-2,2-dimethylcyclopropancarboxylat [German] [ACD/IUPAC Name]
2,3,5,6-Tetrafluorobenzyl (1R)-trans-3-(2,2-Dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate
2,3,5,6-tetrafluorobenzyl (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate
2,3,5,6-Tetrafluorobenzyl (1R,3S)-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate [ACD/IUPAC Name]
Cyclopropanecarboxylic acid, 3-(2,2-dichloroethenyl)-2,2-dimethyl-, (2,3,5,6-tetrafluorophenyl)methyl ester, (1R,3S)- [ACD/Index Name]
Transfluthrin (JAN) [JAN]
(1R,3S)-3-(2,2-dichlorovinyl)-2,2-dimethyl-1-cyclopropanecarboxylic acid (2,3,5,6-tetrafluorophenyl)methyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NAK 4455 [DBID]
CHEBI:32253 [DBID]
D01932 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 351.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.6±3.0 kJ/mol
Flash Point: 115.5±17.0 °C
Index of Refraction: 1.550
Molar Refractivity: 79.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.40
ACD/LogD (pH 5.5): 5.45
ACD/BCF (pH 5.5): 8236.11
ACD/KOC (pH 5.5): 22103.67
ACD/LogD (pH 7.4): 5.45
ACD/BCF (pH 7.4): 8236.11
ACD/KOC (pH 7.4): 22103.67
Polar Surface Area: 26 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 44.8±3.0 dyne/cm
Molar Volume: 248.8±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) =  6.17
    Log Kow (Exper. database match) =  5.46
       Exper. Ref:  Tomlin,C (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000339  (Modified Grain method)
    MP  (exp database):  32 deg C
    VP  (exp database):  3.00E-06 mm Hg at 20 deg C
    Subcooled liquid VP: 3.52E-006 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.1002
       log Kow used: 5.46 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.057 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1997)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1636 mg/L
    Wat Sol (Exper. database match) =  0.06
       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 :   2.44E-005  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 2.57E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.652E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.46  (exp database)
  Log Kaw used:  -2.979  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  8.439
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -2.9016
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.3329  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2404  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0754
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3879
 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):  0.000469 Pa (3.52E-006 mm Hg)
  Log Koa (Koawin est  ): 8.439
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00639 
       Octanol/air (Koa) model:  6.75E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.188 
       Mackay model           :  0.338 
       Octanol/air (Koa) model:  0.00537 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.6043 E-12 cm3/molecule-sec
      Half-Life =     1.620 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.435 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.023261 E-17 cm3/molecule-sec
      Half-Life =    49.268 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.263 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.587E+004
      Log Koc:  4.934 

 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 = 1.854 (BCF = 71.48)
       log Kow used: 5.46 (expkow database)

 Volatilization from Water:
    Henry LC:  2.57E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      45.86  hours   (1.911 days)
    Half-Life from Model Lake :      661.8  hours   (27.57 days)

 Removal In Wastewater Treatment:
    Total removal:              87.78  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.94  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.19            37.6         1000       
   Water     2.75            4.32e+003    1000       
   Soil      62              8.64e+003    1000       
   Sediment  35.1            3.89e+004    0          
     Persistence Time: 6.71e+003 hr




                    

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