ChemSpider 2D Image | 2,2-DIFLUORO-3,3-BIS(TRIFLUOROMETHYL)OXIRANE | C4F8O

2,2-DIFLUORO-3,3-BIS(TRIFLUOROMETHYL)OXIRANE

  • Molecular FormulaC4F8O
  • Average mass216.029 Da
  • Monoisotopic mass215.982147 Da
  • ChemSpider ID2018611

More details:

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

2,2-Difluor-3,3-bis(trifluormethyl)oxiran [German] [ACD/IUPAC Name]
2,2-DIFLUORO-3,3-BIS(TRIFLUOROMETHYL)OXIRANE [ACD/IUPAC Name]
2,2-Difluoro-3,3-bis(trifluorométhyl)oxirane [French] [ACD/IUPAC Name]
Oxirane, 2,2-difluoro-3,3-bis(trifluoromethyl)- [ACD/Index Name]
1345471-50-2 [RN]
3,3-bis-(Trifluoromethyl)-2,2-difluorooxirane
3,3-Bis(trifluoromethyl)-2,2-difluorooxirane
707-13-1 [RN]
MFCD00236667 [MDL number]
Oxirane,2,2-difluoro-3,3-bis(trifluoromethyl)-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.7±0.1 g/cm3
Boiling Point: 12.7±35.0 °C at 760 mmHg
Vapour Pressure: 1171.5±0.0 mmHg at 25°C
Enthalpy of Vaporization: 25.0±3.0 kJ/mol
Flash Point: -34.1±21.8 °C
Index of Refraction: 1.267
Molar Refractivity: 21.2±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 119.29
ACD/KOC (pH 5.5): 1066.73
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 119.29
ACD/KOC (pH 7.4): 1066.73
Polar Surface Area: 13 Å2
Polarizability: 8.4±0.5 10-24cm3
Surface Tension: 12.8±5.0 dyne/cm
Molar Volume: 126.3±5.0 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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  12.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -73.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E+003  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  733
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72.788 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.20E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.947E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  0.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.652
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.1114
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2629  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6706  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3452
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0896
 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):  1.57E+005 Pa (1.18E+003 mm Hg)
  Log Koa (Koawin est  ): 1.652
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91E-011 
       Octanol/air (Koa) model:  1.1E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.89E-010 
       Mackay model           :  1.53E-009 
       Octanol/air (Koa) model:  8.81E-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): 1.11E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  182.3
      Log Koc:  2.261 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  4.612E-025  L/mol-sec
  Ka Half-Life at pH 7: 4.762E+023  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.826 (BCF = 6.702)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  0.052 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.516  hours
    Half-Life from Model Lake :      139.8  hours   (5.824 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.28  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.55  percent
    Total to Air:               94.71  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       48.6            1e+005       1000       
   Water     49.8            4.32e+003    1000       
   Soil      1.43            8.64e+003    1000       
   Sediment  0.197           3.89e+004    0          
     Persistence Time: 184 hr

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