ChemSpider 2D Image | Ethyl (trifluoromethoxy)acetate | C5H7F3O3

Ethyl (trifluoromethoxy)acetate

  • Molecular FormulaC5H7F3O3
  • Average mass172.102 Da
  • Monoisotopic mass172.034729 Da
  • ChemSpider ID9621443

More details:

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

(Trifluorométhoxy)acétate d'éthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-(trifluoromethoxy)-, ethyl ester [ACD/Index Name]
Ethyl (trifluoromethoxy)acetate [ACD/IUPAC Name]
Ethyl-(trifluormethoxy)acetat [German] [ACD/IUPAC Name]
1027157-11-4 [RN]
2-(Trifluoromethoxy)acetic acid ethyl ester
97%
ethyl 2-(trifluoromethoxy)acetate
Ethyl trifluoromethoxy-acetate
MFCD16617908
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 114.0±35.0 °C at 760 mmHg
    Vapour Pressure: 20.3±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 35.2±3.0 kJ/mol
    Flash Point: 23.1±20.8 °C
    Index of Refraction: 1.345
    Molar Refractivity: 29.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.46
    ACD/LogD (pH 5.5): 1.48
    ACD/BCF (pH 5.5): 7.80
    ACD/KOC (pH 5.5): 151.42
    ACD/LogD (pH 7.4): 1.48
    ACD/BCF (pH 7.4): 7.80
    ACD/KOC (pH 7.4): 151.42
    Polar Surface Area: 36 Å2
    Polarizability: 11.6±0.5 10-24cm3
    Surface Tension: 22.5±3.0 dyne/cm
    Molar Volume: 137.3±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) =  1.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  110.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -53.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  24.1  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7411
       log Kow used: 1.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25966 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.364E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.06  (KowWin est)
  Log Kaw used:  -2.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.267
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0280
   Biowin2 (Non-Linear Model)     :   0.0115
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4374  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5443  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6967
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7231
 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):  3.01E+003 Pa (22.6 mm Hg)
  Log Koa (Koawin est  ): 3.267
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.96E-010 
       Octanol/air (Koa) model:  4.54E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.6E-008 
       Mackay model           :  7.96E-008 
       Octanol/air (Koa) model:  3.63E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.7196 E-12 cm3/molecule-sec
      Half-Life =     6.220 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    74.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.78E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.153E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.726  days   
  Kb Half-Life at pH 7:      37.263  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.120 (BCF = 1.317)
       log Kow used: 1.06 (estimated)

 Volatilization from Water:
    Henry LC:  0.000152 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.392  hours
    Half-Life from Model Lake :      179.7  hours   (7.489 days)

 Removal In Wastewater Treatment:
    Total removal:               8.79  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.69  percent
    Total to Air:                7.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       13.9            149          1000       
   Water     47.1            900          1000       
   Soil      38.9            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 331 hr

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