ChemSpider 2D Image | 1,1,2,2-Tetrafluoro-1-(2,2,2-trifluoroethoxy)ethane | C4H3F7O

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

  • Molecular FormulaC4H3F7O
  • Average mass200.055 Da
  • Monoisotopic mass200.007217 Da
  • ChemSpider ID144293

More details:






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

1,1,2,2-Tetrafluor-1-(2,2,2-trifluorethoxy)ethan [German] [ACD/IUPAC Name]
1,1,2,2-Tetrafluoro-1-(2,2,2-trifluoroethoxy)ethane [ACD/IUPAC Name]
1,1,2,2-Tétrafluoro-1-(2,2,2-trifluoroéthoxy)éthane [French] [ACD/IUPAC Name]
1,1,2,2-Tetrafluoroethyl 2,2,2-trifluoroethyl ether
Ethane, 1,1,2,2-tetrafluoro-1-(2,2,2-trifluoroethoxy)- [ACD/Index Name]
[406-78-0]
1,1,2,2,5,5,5-heptafluoro-3-oxapentane
1,1,2,2-Tetrafluoro-1-(2,2,2-trifluoroethoxy)ethane; 1,1,1,4,4,5,5-Heptafluoro-3-oxopentane
1,1,2,2-Tetrafluoroethyl 2,2,2-trifluoroethylether
1,1,2,2-Tetrafluoroethyl-2,2,2-trifluoroethyl
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00236118 [DBID]
ZINC02560091 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 56.7±35.0 °C at 760 mmHg
Vapour Pressure: 237.0±0.1 mmHg at 25°C
Enthalpy of Vaporization: 28.7±3.0 kJ/mol
Flash Point: -7.0±21.8 °C
Index of Refraction: 1.266
Molar Refractivity: 23.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.30
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 22.27
ACD/KOC (pH 5.5): 320.90
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 22.27
ACD/KOC (pH 7.4): 320.90
Polar Surface Area: 9 Å2
Polarizability: 9.3±0.5 10-24cm3
Surface Tension: 13.0±3.0 dyne/cm
Molar Volume: 139.5±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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  5.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -116.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  243  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  56.2 deg C
    VP  (exp database):  2.13E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  476.9
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  354.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.341E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  0.883  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.417
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3994
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0233  (months      )
   Biowin4 (Primary Survey Model) :   3.1215  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3064
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1047
 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):  2.84E+004 Pa (213 mm Hg)
  Log Koa (Koawin est  ): 1.417
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E-010 
       Octanol/air (Koa) model:  6.41E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.82E-009 
       Mackay model           :  8.45E-009 
       Octanol/air (Koa) model:  5.13E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0136 E-12 cm3/molecule-sec
      Half-Life =   788.130 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.13E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  125.3
      Log Koc:  2.098 

 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 = 1.069 (BCF = 11.73)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  0.187 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.448  hours
    Half-Life from Model Lake :      134.4  hours   (5.6 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.64  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.74  percent
    Total to Air:               97.88  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       49.8            2.73e+003    1000       
   Water     48.9            1.44e+003    1000       
   Soil      0.971           2.88e+003    1000       
   Sediment  0.295           1.3e+004     0          
     Persistence Time: 171 hr




                    

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