ChemSpider 2D Image | (2R)-2-(Trifluoromethyl)oxirane | C3H3F3O

(2R)-2-(Trifluoromethyl)oxirane

  • Molecular FormulaC3H3F3O
  • Average mass112.050 Da
  • Monoisotopic mass112.013596 Da
  • ChemSpider ID5379929
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2R)-2-(Trifluormethyl)oxiran [German] [ACD/IUPAC Name]
(2R)-2-(Trifluoromethyl)oxirane [ACD/IUPAC Name]
(2R)-2-(Trifluorométhyl)oxirane [French] [ACD/IUPAC Name]
(R)-(+)-2-(Trifluoromethyl)oxirane
(R)-(+)-3,3,3-Trifluoro-1,2-epoxypropane
143142-90-9 [RN]
MFCD08276876 [MDL number]
Oxirane, 2-(trifluoromethyl)-, (2R)- [ACD/Index Name]
(2R)-(+)-3,3,3-Trifluoro-1,2-propenoxide
(2R)-2-(Trifluoromethyl)oxirane (ee)
More...

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

667005_ALDRICH [DBID]
ZINC02532686 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 33.5±35.0 °C at 760 mmHg
Vapour Pressure: 560.0±0.1 mmHg at 25°C
Enthalpy of Vaporization: 26.7±3.0 kJ/mol
Flash Point: -21.3±21.8 °C
Index of Refraction: 1.326
Molar Refractivity: 15.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.62
ACD/LogD (pH 5.5): 0.48
ACD/BCF (pH 5.5): 1.38
ACD/KOC (pH 5.5): 43.71
ACD/LogD (pH 7.4): 0.48
ACD/BCF (pH 7.4): 1.38
ACD/KOC (pH 7.4): 43.71
Polar Surface Area: 13 Å2
Polarizability: 6.2±0.5 10-24cm3
Surface Tension: 19.5±3.0 dyne/cm
Molar Volume: 77.4±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) =  0.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  12.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -103.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E+003  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.274e+004
       log Kow used: 0.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15425 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-003  atm-m3/mole
   Group Method:   2.94E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.927E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.79  (KowWin est)
  Log Kaw used:  -1.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.078
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1736
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4299  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4019  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4646
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4983
 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):  1.56E+005 Pa (1.17E+003 mm Hg)
  Log Koa (Koawin est  ): 2.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92E-011 
       Octanol/air (Koa) model:  2.94E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.95E-010 
       Mackay model           :  1.54E-009 
       Octanol/air (Koa) model:  2.35E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0379 E-12 cm3/molecule-sec
      Half-Life =   282.204 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.12E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.24
      Log Koc:  1.010 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  9.883E-008  L/mol-sec
  Ka Half-Life at pH 7: 2.222E+006  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.79 (estimated)

 Volatilization from Water:
    Henry LC:  0.00126 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.572  hours
    Half-Life from Model Lake :      105.9  hours   (4.413 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.26  percent
    Total to Air:               34.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       41.8            6.77e+003    1000       
   Water     46.8            900          1000       
   Soil      11.3            1.8e+003     1000       
   Sediment  0.0953          8.1e+003     0          
     Persistence Time: 196 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  12.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -103.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E+003  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.274e+004
       log Kow used: 0.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15425 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-003  atm-m3/mole
   Group Method:   2.94E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.927E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.79  (KowWin est)
  Log Kaw used:  -1.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.078
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1736
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4299  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4019  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4646
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4983
 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):  1.56E+005 Pa (1.17E+003 mm Hg)
  Log Koa (Koawin est  ): 2.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92E-011 
       Octanol/air (Koa) model:  2.94E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.95E-010 
       Mackay model           :  1.54E-009 
       Octanol/air (Koa) model:  2.35E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0379 E-12 cm3/molecule-sec
      Half-Life =   282.204 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.12E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.24
      Log Koc:  1.010 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  9.883E-008  L/mol-sec
  Ka Half-Life at pH 7: 2.222E+006  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.79 (estimated)

 Volatilization from Water:
    Henry LC:  0.00126 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.572  hours
    Half-Life from Model Lake :      105.9  hours   (4.413 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.26  percent
    Total to Air:               34.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       41.8            6.77e+003    1000       
   Water     46.8            900          1000       
   Soil      11.3            1.8e+003     1000       
   Sediment  0.0953          8.1e+003     0          
     Persistence Time: 196 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  12.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -103.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E+003  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.274e+004
       log Kow used: 0.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15425 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-003  atm-m3/mole
   Group Method:   2.94E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.927E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.79  (KowWin est)
  Log Kaw used:  -1.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.078
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1736
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4299  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4019  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4646
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4983
 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):  1.56E+005 Pa (1.17E+003 mm Hg)
  Log Koa (Koawin est  ): 2.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92E-011 
       Octanol/air (Koa) model:  2.94E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.95E-010 
       Mackay model           :  1.54E-009 
       Octanol/air (Koa) model:  2.35E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0379 E-12 cm3/molecule-sec
      Half-Life =   282.204 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.12E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.24
      Log Koc:  1.010 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  9.883E-008  L/mol-sec
  Ka Half-Life at pH 7: 2.222E+006  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.79 (estimated)

 Volatilization from Water:
    Henry LC:  0.00126 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.572  hours
    Half-Life from Model Lake :      105.9  hours   (4.413 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.26  percent
    Total to Air:               34.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       41.8            6.77e+003    1000       
   Water     46.8            900          1000       
   Soil      11.3            1.8e+003     1000       
   Sediment  0.0953          8.1e+003     0          
     Persistence Time: 196 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  12.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -103.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E+003  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.274e+004
       log Kow used: 0.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15425 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-003  atm-m3/mole
   Group Method:   2.94E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.927E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.79  (KowWin est)
  Log Kaw used:  -1.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.078
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1736
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4299  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4019  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4646
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4983
 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):  1.56E+005 Pa (1.17E+003 mm Hg)
  Log Koa (Koawin est  ): 2.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92E-011 
       Octanol/air (Koa) model:  2.94E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.95E-010 
       Mackay model           :  1.54E-009 
       Octanol/air (Koa) model:  2.35E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0379 E-12 cm3/molecule-sec
      Half-Life =   282.204 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.12E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.24
      Log Koc:  1.010 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  9.883E-008  L/mol-sec
  Ka Half-Life at pH 7: 2.222E+006  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.79 (estimated)

 Volatilization from Water:
    Henry LC:  0.00126 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.572  hours
    Half-Life from Model Lake :      105.9  hours   (4.413 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.26  percent
    Total to Air:               34.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       41.8            6.77e+003    1000       
   Water     46.8            900          1000       
   Soil      11.3            1.8e+003     1000       
   Sediment  0.0953          8.1e+003     0          
     Persistence Time: 196 hr




                    

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