ChemSpider 2D Image | trifluoromethoxymethane | C2H3F3O

trifluoromethoxymethane

  • Molecular FormulaC2H3F3O
  • Average mass100.040 Da
  • Monoisotopic mass100.013596 Da
  • ChemSpider ID66577

More details:

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

1,1,1-Trifluoromethyl methyl ether
421-14-7 [RN]
Ether, methyl trifluoromethyl
Methane, trifluoromethoxy- [ACD/Index Name]
Methyl trifluoromethyl ether
Trifluor(methoxy)methan [German] [ACD/IUPAC Name]
Trifluoro(methoxy)methane [ACD/IUPAC Name]
Trifluoro(méthoxy)méthane [French] [ACD/IUPAC Name]
trifluoromethoxymethane
Trifluoromethyl methyl ether
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD01320773 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: -71.9±35.0 °C at 760 mmHg
Vapour Pressure: 17545.1±0.1 mmHg at 25°C
Enthalpy of Vaporization: 18.1±3.0 kJ/mol
Flash Point: -86.2±21.8 °C
Index of Refraction: 1.254
Molar Refractivity: 13.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.74
ACD/LogD (pH 5.5): 0.84
ACD/BCF (pH 5.5): 2.56
ACD/KOC (pH 5.5): 68.26
ACD/LogD (pH 7.4): 0.84
ACD/BCF (pH 7.4): 2.56
ACD/KOC (pH 7.4): 68.26
Polar Surface Area: 9 Å2
Polarizability: 5.4±0.5 10-24cm3
Surface Tension: 11.4±3.0 dyne/cm
Molar Volume: 84.3±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) =  1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  -26.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -131.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.04E+003  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.534e+004
       log Kow used: 1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47542 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.79E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.522E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (KowWin est)
  Log Kaw used:  -0.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.587
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1679
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4565  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4193  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4685
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4993
 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):  4.97E+005 Pa (3.73E+003 mm Hg)
  Log Koa (Koawin est  ): 1.587
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.03E-012 
       Octanol/air (Koa) model:  9.48E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.18E-010 
       Mackay model           :  4.83E-010 
       Octanol/air (Koa) model:  7.59E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0272 E-12 cm3/molecule-sec
      Half-Life =   393.235 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.5E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.258
      Log Koc:  0.721 

 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 = 0.095 (BCF = 1.245)
       log Kow used: 1.03 (estimated)

 Volatilization from Water:
    Henry LC:  0.00679 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.107  hours
    Half-Life from Model Lake :      95.94  hours   (3.998 days)

 Removal In Wastewater Treatment:
    Total removal:              72.91  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     0.69  percent
    Total to Air:               72.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       49.6            1.2e+004     1000       
   Water     47.1            900          1000       
   Soil      3.2             1.8e+003     1000       
   Sediment  0.1             8.1e+003     0          
     Persistence Time: 171 hr

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