ChemSpider 2D Image | Trifluoro(trifluoromethoxy)methane | C2F6O

Trifluoro(trifluoromethoxy)methane

  • Molecular FormulaC2F6O
  • Average mass154.011 Da
  • Monoisotopic mass153.985336 Da
  • ChemSpider ID8488693

More details:

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

Methane, 1,1'-oxybis[1,1,1-trifluoro- [ACD/Index Name]
Trifluor(trifluormethoxy)methan [German] [ACD/IUPAC Name]
Trifluoro(trifluoromethoxy)methane [ACD/IUPAC Name]
Trifluoro(trifluorométhoxy)méthane [French] [ACD/IUPAC Name]
1479-49-8 [RN]
bis(trifluoromethyl) ether
METHANE, OXYBIS[TRIFLUORO-

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

Density: 1.5±0.1 g/cm3
Boiling Point: -86.9±35.0 °C at 760 mmHg
Vapour Pressure: 27048.1±0.1 mmHg at 25°C
Enthalpy of Vaporization: 17.0±3.0 kJ/mol
Flash Point: -95.4±21.8 °C
Index of Refraction: 1.218
Molar Refractivity: 14.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 21.13
ACD/KOC (pH 5.5): 309.01
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 21.13
ACD/KOC (pH 7.4): 309.01
Polar Surface Area: 9 Å2
Polarizability: 5.5±0.5 10-24cm3
Surface Tension: 9.9±3.0 dyne/cm
Molar Volume: 100.7±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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  -46.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -135.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.85E+003  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1431
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4571.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.35E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.076E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  0.340  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.660
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7140
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8242  (months      )
   Biowin4 (Primary Survey Model) :   3.0670  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3597
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5788
 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):  7.2E+005 Pa (5.4E+003 mm Hg)
  Log Koa (Koawin est  ): 1.660
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.17E-012 
       Octanol/air (Koa) model:  1.12E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.5E-010 
       Mackay model           :  3.33E-010 
       Octanol/air (Koa) model:  8.98E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0000 E-12 cm3/molecule-sec
      Half-Life =   -------
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.42E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.4
      Log Koc:  1.330 

 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 = 0.839 (BCF = 6.899)
       log Kow used: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  0.0535 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.28  hours
    Half-Life from Model Lake :        118  hours   (4.918 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.41  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.56  percent
    Total to Air:               94.83  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       50.1            1e+005       1000       
   Water     48.2            1.44e+003    1000       
   Soil      1.51            2.88e+003    1000       
   Sediment  0.19            1.3e+004     0          
     Persistence Time: 174 hr

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