ChemSpider 2D Image | 2,2,3,3-Tetrafluorooxetane | C3H2F4O

2,2,3,3-Tetrafluorooxetane

  • Molecular FormulaC3H2F4O
  • Average mass130.041 Da
  • Monoisotopic mass130.004181 Da
  • ChemSpider ID8368070

More details:

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

1236705 [Beilstein]
2,2,3,3-Tetrafluorooxetane [ACD/IUPAC Name]
2,2,3,3-Tétrafluorooxétane [French] [ACD/IUPAC Name]
2,2,3,3-Tetrafluoroxetan [German] [ACD/IUPAC Name]
765-63-9 [RN]
Oxetane, 2,2,3,3-tetrafluoro- [ACD/Index Name]
T4OTJ BF BF CF CF [WLN]
MFCD21606731 [MDL number]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: -15.8±40.0 °C at 760 mmHg
    Vapour Pressure: 3066.1±0.0 mmHg at 25°C
    Enthalpy of Vaporization: 22.6±3.0 kJ/mol
    Flash Point: -74.2±18.0 °C
    Index of Refraction: 1.294
    Molar Refractivity: 16.1±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.36
    ACD/LogD (pH 5.5): 0.66
    ACD/BCF (pH 5.5): 1.87
    ACD/KOC (pH 5.5): 54.45
    ACD/LogD (pH 7.4): 0.66
    ACD/BCF (pH 7.4): 1.87
    ACD/KOC (pH 7.4): 54.45
    Polar Surface Area: 9 Å2
    Polarizability: 6.4±0.5 10-24cm3
    Surface Tension: 14.1±5.0 dyne/cm
    Molar Volume: 87.8±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) =  1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  8.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -85.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E+003  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.176e+004
       log Kow used: 1.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3730.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.95E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.106E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.05  (KowWin est)
  Log Kaw used:  -1.391  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.441
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0296
   Biowin2 (Non-Linear Model)     :   0.0033
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4789  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3435  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5512
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2096
 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):  1.8E+005 Pa (1.35E+003 mm Hg)
  Log Koa (Koawin est  ): 2.441
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67E-011 
       Octanol/air (Koa) model:  6.78E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.02E-010 
       Mackay model           :  1.33E-009 
       Octanol/air (Koa) model:  5.42E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0009 E-12 cm3/molecule-sec
      Half-Life = 11360.919 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.68E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.76
      Log Koc:  1.197 

 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 = 0.105 (BCF = 1.274)
       log Kow used: 1.05 (estimated)

 Volatilization from Water:
    Henry LC:  0.000995 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.835  hours
    Half-Life from Model Lake :      115.6  hours   (4.818 days)

 Removal In Wastewater Treatment:
    Total removal:              30.68  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.35  percent
    Total to Air:               29.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       39.3            2.73e+005    1000       
   Water     45.7            900          1000       
   Soil      14.9            1.8e+003     1000       
   Sediment  0.0976          8.1e+003     0          
     Persistence Time: 208 hr

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