ChemSpider 2D Image | 1,1,1,2-Tetrafluoro-2-(trifluoromethoxy)ethane | C3HF7O

1,1,1,2-Tetrafluoro-2-(trifluoromethoxy)ethane

  • Molecular FormulaC3HF7O
  • Average mass186.028 Da
  • Monoisotopic mass185.991562 Da
  • ChemSpider ID2056980

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

1,1,1,2-Tetrafluor-2-(trifluormethoxy)ethan [German] [ACD/IUPAC Name]
1,1,1,2-Tetrafluoro-2-(trifluoromethoxy)ethane [ACD/IUPAC Name]
1,1,1,2-Tétrafluoro-2-(trifluorométhoxy)éthane [French] [ACD/IUPAC Name]
1,2,2,2-TETRAFLUOROETHYL TRIFLUOROMETHYL ETHER
2356-62-9 [RN]
Ethane, 1,1,1,2-tetrafluoro-2-(trifluoromethoxy)- [ACD/Index Name]
[2356-62-9] [RN]
1-(Trifluoromethoxy)-1,2,2,2-tetrafluoroethane
1-(Trifluoromethoxy)-1,2,2,2-tetrafluoroethane; HFE 227; HFE 227me; Trifluoromethyl 1,2,2,2-tetrafluoroethyl ether
1,2,2,2-tetrafluoro-1-(trifluoromethoxy)ethane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD01320709 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: -15.2±35.0 °C at 760 mmHg
Vapour Pressure: 3004.9±0.0 mmHg at 25°C
Enthalpy of Vaporization: 22.7±3.0 kJ/mol
Flash Point: -51.3±21.8 °C
Index of Refraction: 1.240
Molar Refractivity: 18.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 37.33
ACD/KOC (pH 5.5): 464.42
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 37.33
ACD/KOC (pH 7.4): 464.42
Polar Surface Area: 9 Å2
Polarizability: 7.4±0.5 10-24cm3
Surface Tension: 11.2±3.0 dyne/cm
Molar Volume: 123.0±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  -22.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -130.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.6E+003  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1474
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1136.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.262E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  0.761  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.049
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7292
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7535  (months      )
   Biowin4 (Primary Survey Model) :   3.0208  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2311
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4130
 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):  4.51E+005 Pa (3.38E+003 mm Hg)
  Log Koa (Koawin est  ): 1.049
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.66E-012 
       Octanol/air (Koa) model:  2.75E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.4E-010 
       Mackay model           :  5.33E-010 
       Octanol/air (Koa) model:  2.2E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0026 E-12 cm3/molecule-sec
      Half-Life =  4130.503 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.86E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  66.06
      Log Koc:  1.820 

 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 = 0.691 (BCF = 4.911)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  0.141 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.397  hours
    Half-Life from Model Lake :      129.6  hours   (5.4 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.20  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.43  percent
    Total to Air:               97.76  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       50.6            9.91e+004    1000       
   Water     48.5            1.44e+003    1000       
   Soil      0.703           2.88e+003    1000       
   Sediment  0.157           1.3e+004     0          
     Persistence Time: 173 hr

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