ChemSpider 2D Image | 1-Fluoro-2-(trifluoromethoxy)ethane | C3H4F4O

1-Fluoro-2-(trifluoromethoxy)ethane

  • Molecular FormulaC3H4F4O
  • Average mass132.057 Da
  • Monoisotopic mass132.019821 Da
  • ChemSpider ID9312316

More details:

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

1-Fluor-2-(trifluormethoxy)ethan [German] [ACD/IUPAC Name]
1-Fluoro-2-(trifluoromethoxy)ethane [ACD/IUPAC Name]
1-Fluoro-2-(trifluorométhoxy)éthane [French] [ACD/IUPAC Name]
819-49-8 [RN]
Ethane, 1-fluoro-2-(trifluoromethoxy)- [ACD/Index Name]
MFCD22053770

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

Density: 1.2±0.1 g/cm3
Boiling Point: -2.1±35.0 °C at 760 mmHg
Vapour Pressure: 1947.6±0.0 mmHg at 25°C
Enthalpy of Vaporization: 23.7±3.0 kJ/mol
Flash Point: -63.4±16.7 °C
Index of Refraction: 1.275
Molar Refractivity: 18.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.21
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 4.43
ACD/KOC (pH 5.5): 101.07
ACD/LogD (pH 7.4): 1.15
ACD/BCF (pH 7.4): 4.43
ACD/KOC (pH 7.4): 101.07
Polar Surface Area: 9 Å2
Polarizability: 7.3±0.5 10-24cm3
Surface Tension: 13.7±3.0 dyne/cm
Molar Volume: 106.3±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) =  1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  4.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -116.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E+003  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5066
       log Kow used: 1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7707.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.607E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.46  (KowWin est)
  Log Kaw used:  -0.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.596
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1831
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3857  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3731  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4891
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6308
 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):  2.05E+005 Pa (1.54E+003 mm Hg)
  Log Koa (Koawin est  ): 1.596
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.46E-011 
       Octanol/air (Koa) model:  9.68E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.28E-010 
       Mackay model           :  1.17E-009 
       Octanol/air (Koa) model:  7.75E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4212 E-12 cm3/molecule-sec
      Half-Life =    25.392 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.48E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.89
      Log Koc:  1.253 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.428 (BCF = 2.677)
       log Kow used: 1.46 (estimated)

 Volatilization from Water:
    Henry LC:  0.0179 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.21  hours
    Half-Life from Model Lake :      109.6  hours   (4.565 days)

 Removal In Wastewater Treatment:
    Total removal:              87.48  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     0.51  percent
    Total to Air:               86.94  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       48.3            609          1000       
   Water     49.5            900          1000       
   Soil      2.08            1.8e+003     1000       
   Sediment  0.122           8.1e+003     0          
     Persistence Time: 160 hr

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