ChemSpider 2D Image | Ethyl 3,3,3-trifluoro-2-methylpropanoate | C6H9F3O2

Ethyl 3,3,3-trifluoro-2-methylpropanoate

  • Molecular FormulaC6H9F3O2
  • Average mass170.130 Da
  • Monoisotopic mass170.055466 Da
  • ChemSpider ID14071332

More details:

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

3,3,3-Trifluoro-2-méthylpropanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3,3,3-trifluoro-2-methylpropanoate [ACD/IUPAC Name]
Ethyl-3,3,3-trifluor-2-methylpropanoat [German] [ACD/IUPAC Name]
Propanoic acid, 3,3,3-trifluoro-2-methyl-, ethyl ester [ACD/Index Name]
[56354-75-7] [RN]
56354-75-7 [RN]
Ethyl3,3,3-trifluoro-2-methylpropanoate
ETHYL-3,3,3-TRIFLUORO-2-METHYLPROPANOATE
MFCD23135754

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 120.1±35.0 °C at 760 mmHg
    Vapour Pressure: 15.5±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 35.8±3.0 kJ/mol
    Flash Point: 12.3±18.2 °C
    Index of Refraction: 1.353
    Molar Refractivity: 32.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.52
    ACD/LogD (pH 5.5): 1.82
    ACD/BCF (pH 5.5): 14.34
    ACD/KOC (pH 5.5): 234.11
    ACD/LogD (pH 7.4): 1.82
    ACD/BCF (pH 7.4): 14.34
    ACD/KOC (pH 7.4): 234.11
    Polar Surface Area: 26 Å2
    Polarizability: 12.7±0.5 10-24cm3
    Surface Tension: 21.0±3.0 dyne/cm
    Molar Volume: 147.8±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  94.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -71.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  46.6  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  830.2
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  663.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.23E-003  atm-m3/mole
   Group Method:   1.17E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.257E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -0.879  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.069
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3203
   Biowin2 (Non-Linear Model)     :   0.2695
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4504  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5568  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6014
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7089
 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):  5.93E+003 Pa (44.5 mm Hg)
  Log Koa (Koawin est  ): 3.069
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.06E-010 
       Octanol/air (Koa) model:  2.88E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.83E-008 
       Mackay model           :  4.04E-008 
       Octanol/air (Koa) model:  2.3E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.8717 E-12 cm3/molecule-sec
      Half-Life =     5.715 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    68.576 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.94E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  82.38
      Log Koc:  1.916 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.371E-002  L/mol-sec
  Kb Half-Life at pH 8:     183.520  days   
  Kb Half-Life at pH 7:       5.024  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.985 (BCF = 9.665)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  0.00117 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.984  hours
    Half-Life from Model Lake :        131  hours   (5.459 days)

 Removal In Wastewater Treatment:
    Total removal:              34.13  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:               32.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       21.1            137          1000       
   Water     36.5            900          1000       
   Soil      42.2            1.8e+003     1000       
   Sediment  0.18            8.1e+003     0          
     Persistence Time: 251 hr

    Click to predict properties on the Chemicalize site


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