ChemSpider 2D Image | 1,1,1-Trifluoro-2,3-epoxybutane | C4H5F3O

1,1,1-Trifluoro-2,3-epoxybutane

  • Molecular FormulaC4H5F3O
  • Average mass126.077 Da
  • Monoisotopic mass126.029251 Da
  • ChemSpider ID2057401

More details:

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

1,1,1-Trifluoro-2,3-epoxybutane
2-Methyl-3-(trifluormethyl)oxiran [German] [ACD/IUPAC Name]
2-Methyl-3-(trifluoromethyl)oxirane [ACD/IUPAC Name]
2-Méthyl-3-(trifluorométhyl)oxirane [French] [ACD/IUPAC Name]
406-30-4 [RN]
Oxirane, 2-methyl-3-(trifluoromethyl)- [ACD/Index Name]
[406-30-4] [RN]
1-(Trifluoromethyl)-1,2-propenoxide
2-Methyl-3-(trifluoromethyl)oxirane , 1,1,1-Trifluoro-2,3-epoxybutane
2-Methyl-3-(trifluoromethyl)oxirane ; 1,1,1-Trifluoro-2,3-epoxybutane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00236721 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 54.6±35.0 °C at 760 mmHg
Vapour Pressure: 256.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 28.5±3.0 kJ/mol
Flash Point: -8.3±21.8 °C
Index of Refraction: 1.339
Molar Refractivity: 20.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 9.52
ACD/KOC (pH 5.5): 174.65
ACD/LogD (pH 7.4): 1.59
ACD/BCF (pH 7.4): 9.52
ACD/KOC (pH 7.4): 174.65
Polar Surface Area: 13 Å2
Polarizability: 8.1±0.5 10-24cm3
Surface Tension: 18.0±3.0 dyne/cm
Molar Volume: 97.3±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) =  1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  31.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -94.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  604  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8898
       log Kow used: 1.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5254.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-003  atm-m3/mole
   Group Method:   6.89E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.126E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.21  (KowWin est)
  Log Kaw used:  -1.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.376
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1803
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3989  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3817  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4160
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5782
 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):  8.05E+004 Pa (604 mm Hg)
  Log Koa (Koawin est  ): 2.376
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.73E-011 
       Octanol/air (Koa) model:  5.83E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.35E-009 
       Mackay model           :  2.98E-009 
       Octanol/air (Koa) model:  4.67E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2237 E-12 cm3/molecule-sec
      Half-Life =    47.805 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.16E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.93
      Log Koc:  1.229 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  4.429E-007  L/mol-sec
  Ka Half-Life at pH 7: 4.959E+005  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.228 (BCF = 1.691)
       log Kow used: 1.21 (estimated)

 Volatilization from Water:
    Henry LC:  0.00167 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.539  hours
    Half-Life from Model Lake :      110.9  hours   (4.623 days)

 Removal In Wastewater Treatment:
    Total removal:              41.42  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     1.20  percent
    Total to Air:               40.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       41.6            1.15e+003    1000       
   Water     46.8            900          1000       
   Soil      11.5            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 189 hr

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