ChemSpider 2D Image | 2,3,5,6-Tetrafluoro-4-methylbenzyl (1S,3S)-3-[(1Z)-2-chloro-3,3,3-trifluoro-1-propen-1-yl]-2,2-dimethylcyclopropanecarboxylate | C17H14ClF7O2

2,3,5,6-Tetrafluoro-4-methylbenzyl (1S,3S)-3-[(1Z)-2-chloro-3,3,3-trifluoro-1-propen-1-yl]-2,2-dimethylcyclopropanecarboxylate

  • Molecular FormulaC17H14ClF7O2
  • Average mass418.734 Da
  • Monoisotopic mass418.057068 Da
  • ChemSpider ID9709620
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres


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(1S,3S)-3-[(1Z)-2-Chloro-3,3,3-trifluoro-1-propén-1-yl]-2,2-diméthylcyclopropanecarboxylate de 2,3,5,6-tétrafluoro-4-méthylbenzyle [French] [ACD/IUPAC Name]
2,3,5,6-Tetrafluor-4-methylbenzyl-(1S,3S)-3-[(1Z)-2-chlor-3,3,3-trifluor-1-propen-1-yl]-2,2-dimethylcyclopropancarboxylat [German] [ACD/IUPAC Name]
2,3,5,6-Tetrafluoro-4-methylbenzyl (1S,3S)-3-[(1Z)-2-chloro-3,3,3-trifluoro-1-propen-1-yl]-2,2-dimethylcyclopropanecarboxylate [ACD/IUPAC Name]
Cyclopropanecarboxylic acid, 3-[(1Z)-2-chloro-3,3,3-trifluoro-1-propen-1-yl]-2,2-dimethyl-, (2,3,5,6-tetrafluoro-4-methylphenyl)methyl ester, (1S,3S)- [ACD/Index Name]
(2,3,5,6-tetrafluoro-4-methyl-phenyl)methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoro-prop-1-enyl]-2,2-dimethyl-cyclopropanecarboxylate

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

Density: 1.5±0.1 g/cm3
Boiling Point: 357.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.3±3.0 kJ/mol
Flash Point: 107.3±17.0 °C
Index of Refraction: 1.500
Molar Refractivity: 84.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.78
ACD/LogD (pH 5.5): 5.88
ACD/BCF (pH 5.5): 17424.94
ACD/KOC (pH 5.5): 37793.52
ACD/LogD (pH 7.4): 5.88
ACD/BCF (pH 7.4): 17424.94
ACD/KOC (pH 7.4): 37793.52
Polar Surface Area: 26 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 37.0±3.0 dyne/cm
Molar Volume: 286.5±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) =  7.19
    Log Kow (Exper. database match) =  6.50
       Exper. Ref:  Tomlin,C (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000299  (Modified Grain method)
    MP  (exp database):  44.6 deg C
    BP  (exp database):  153 @ 1 mm Hg deg C
    VP  (exp database):  6.00E-05 mm Hg at 20 deg C
    Subcooled liquid VP: 9.38E-005 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):  0.006584
       log Kow used: 6.50 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.02 mg/L (20 deg C)
        Exper. Ref:  SHIU,WY ET AL. (1990)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0063366 mg/L
    Wat Sol (Exper. database match) =  0.02
       Exper. Ref:  SHIU,WY ET AL. (1990)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.63E-004  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.65E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.502E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.50  (exp database)
  Log Kaw used:  -1.171  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  7.671
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -3.2787
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):  -0.1869  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9294  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0181
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1262
 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):  0.0125 Pa (9.38E-005 mm Hg)
  Log Koa (Koawin est  ): 7.671
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00024 
       Octanol/air (Koa) model:  1.15E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00859 
       Mackay model           :  0.0188 
       Octanol/air (Koa) model:  0.00092 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.0197 E-12 cm3/molecule-sec
      Half-Life =     0.628 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.541 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): 0.0137 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.386E+005
      Log Koc:  5.805 

 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 = 2.655 (BCF = 451.9)
       log Kow used: 6.50 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00165 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      2.814  hours
    Half-Life from Model Lake :      202.3  hours   (8.429 days)

 Removal In Wastewater Treatment:
    Total removal:              93.50  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.32  percent
    Total to Air:                0.41  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.074           13.8         1000       
   Water     0.964           4.32e+003    1000       
   Soil      46.7            8.64e+003    1000       
   Sediment  52.2            3.89e+004    0          
     Persistence Time: 8.86e+003 hr




                    

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