ChemSpider 2D Image | 1,1-Difluoroethyl 2,2,2-trifluoroethyl ether | C4H5F5O

1,1-Difluoroethyl 2,2,2-trifluoroethyl ether

  • Molecular FormulaC4H5F5O
  • Average mass164.074 Da
  • Monoisotopic mass164.026062 Da
  • ChemSpider ID10015442

More details:






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

1,1-Difluoroethyl 2,2,2-trifluoroethyl ether
2-(1,1-Difluorethoxy)-1,1,1-trifluorethan [German] [ACD/IUPAC Name]
2-(1,1-Difluoroethoxy)-1,1,1-trifluoroethane [ACD/IUPAC Name]
2-(1,1-Difluoroéthoxy)-1,1,1-trifluoroéthane [French] [ACD/IUPAC Name]
Ethane, 2-(1,1-difluoroethoxy)-1,1,1-trifluoro- [ACD/Index Name]
1-(1,1-difluoroethoxy)-2,2,2-trifluoroethane
1,1,1,4,4-Pentafluoro-3-oxapentane
1H,1H,1H,4H,4H-Perfluoro-(3-oxapentane), 3-Oxa-2,2,5,5,5-pentafluoropentane
1H,1H,1H,4H,4H-Perfluoro-(3-oxapentane); 3-Oxa-2,2,5,5,5-pentafluoropentane
25352-91-4 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 40.3±35.0 °C at 760 mmHg
Vapour Pressure: 437.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 27.3±3.0 kJ/mol
Flash Point: -17.1±21.8 °C
Index of Refraction: 1.288
Molar Refractivity: 23.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.70
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 14.40
ACD/KOC (pH 5.5): 234.88
ACD/LogD (pH 7.4): 1.83
ACD/BCF (pH 7.4): 14.40
ACD/KOC (pH 7.4): 234.88
Polar Surface Area: 9 Å2
Polarizability: 9.1±0.5 10-24cm3
Surface Tension: 14.1±3.0 dyne/cm
Molar Volume: 128.3±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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  6.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -108.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E+003  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  490
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  971.16 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.74E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.349E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  0.287  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.203
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3823
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1028  (months      )
   Biowin4 (Primary Survey Model) :   3.1734  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4298
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1910
 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):  1.88E+005 Pa (1.41E+003 mm Hg)
  Log Koa (Koawin est  ): 2.203
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.6E-011 
       Octanol/air (Koa) model:  3.92E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.76E-010 
       Mackay model           :  1.28E-009 
       Octanol/air (Koa) model:  3.13E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0157 E-12 cm3/molecule-sec
      Half-Life =   680.805 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.26E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  39.47
      Log Koc:  1.596 

 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 = 1.217 (BCF = 16.49)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  0.0474 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.323  hours
    Half-Life from Model Lake :      121.8  hours   (5.077 days)

 Removal In Wastewater Treatment:
    Total removal:              94.86  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     1.07  percent
    Total to Air:               93.77  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       48.8            1.63e+004    1000       
   Water     47.2            1.44e+003    1000       
   Soil      3.6             2.88e+003    1000       
   Sediment  0.397           1.3e+004     0          
     Persistence Time: 178 hr




                    

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