ChemSpider 2D Image | Hexafluoro-2-methylisopropyl acrylate | C7H6F6O2

Hexafluoro-2-methylisopropyl acrylate

  • Molecular FormulaC7H6F6O2
  • Average mass236.112 Da
  • Monoisotopic mass236.027206 Da
  • ChemSpider ID2058507

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

1,1,1,3,3,3-Hexafluor-2-methyl-2-propanyl-acrylat [German] [ACD/IUPAC Name]
1,1,1,3,3,3-Hexafluoro-2-methyl-2-propanyl acrylate [ACD/IUPAC Name]
1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl acrylate
2-Propenoic acid, 2,2,2-trifluoro-1-methyl-1-(trifluoromethyl)ethyl ester [ACD/Index Name]
53038-41-8 [RN]
Acrylate de 1,1,1,3,3,3-hexafluoro-2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
Hexafluoro-2-methylisopropyl acrylate
(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) prop-2-enoate
[53038-41-8] [RN]
1,1,1,3,3,3-Hexafluoro-2-methylisopropyl acrylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD03094206 [DBID]
ZINC02243142 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 130.2±35.0 °C at 760 mmHg
    Vapour Pressure: 9.8±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 36.8±3.0 kJ/mol
    Flash Point: 26.5±26.6 °C
    Index of Refraction: 1.341
    Molar Refractivity: 36.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.14
    ACD/LogD (pH 5.5): 2.51
    ACD/BCF (pH 5.5): 47.48
    ACD/KOC (pH 5.5): 551.66
    ACD/LogD (pH 7.4): 2.51
    ACD/BCF (pH 7.4): 47.48
    ACD/KOC (pH 7.4): 551.66
    Polar Surface Area: 26 Å2
    Polarizability: 14.6±0.5 10-24cm3
    Surface Tension: 19.1±3.0 dyne/cm
    Molar Volume: 175.5±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  90.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -56.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  56  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  90.23
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.393 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-002  atm-m3/mole
   Group Method:   7.73E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.928E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -0.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.181
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4155
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5796  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0338  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5443
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3736
 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):  7.15E+003 Pa (53.6 mm Hg)
  Log Koa (Koawin est  ): 3.181
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.2E-010 
       Octanol/air (Koa) model:  3.72E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.52E-008 
       Mackay model           :  3.36E-008 
       Octanol/air (Koa) model:  2.98E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.3723 E-12 cm3/molecule-sec
      Half-Life =     1.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.695 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 2.44E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  557.9
      Log Koc:  2.747 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.309E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.359  years  
  Kb Half-Life at pH 7:      23.593  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.549 (BCF = 35.44)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  0.000773 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.732  hours
    Half-Life from Model Lake :      158.6  hours   (6.61 days)

 Removal In Wastewater Treatment:
    Total removal:              28.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     4.25  percent
    Total to Air:               23.85  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.47            23.3         1000       
   Water     14.1            4.32e+003    1000       
   Soil      83.1            8.64e+003    1000       
   Sediment  0.325           3.89e+004    0          
     Persistence Time: 825 hr

    Click to predict properties on the Chemicalize site


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