ChemSpider 2D Image | 2-Hydroxy-2-(trifluoromethyl)butanenitrile | C5H6F3NO

2-Hydroxy-2-(trifluoromethyl)butanenitrile

  • Molecular FormulaC5H6F3NO
  • Average mass153.102 Da
  • Monoisotopic mass153.040146 Da
  • ChemSpider ID2057366

More details:

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

203302-91-4 [RN]
2-Hydroxy-2-(trifluormethyl)butannitril [German] [ACD/IUPAC Name]
2-Hydroxy-2-(trifluoromethyl)butanenitrile [ACD/IUPAC Name]
2-Hydroxy-2-(trifluorométhyl)butanenitrile [French] [ACD/IUPAC Name]
Butanenitrile, 2-hydroxy-2-(trifluoromethyl)- [ACD/Index Name]
(S)-2-hydroxy-2-(trifluoromethyl)butanenitrile
[203302-91-4] [RN]
1,1,1-Trifluoro-2-butanone cyanohydrin
1,1,1-trifluoro-2-butanonecyanohydrin
1,1,1-Trifluoro-2-cyano-2-butanol
More...

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

MFCD00236720 [DBID]
  • Experimental Physico-chemical Properties

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

Density: 1.3±0.1 g/cm3
Boiling Point: 206.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.9 mmHg at 25°C
Enthalpy of Vaporization: 51.5±6.0 kJ/mol
Flash Point: 78.7±27.3 °C
Index of Refraction: 1.375
Molar Refractivity: 27.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.24
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 11.74
ACD/KOC (pH 5.5): 202.90
ACD/LogD (pH 7.4): 1.69
ACD/BCF (pH 7.4): 11.15
ACD/KOC (pH 7.4): 192.71
Polar Surface Area: 44 Å2
Polarizability: 10.7±0.5 10-24cm3
Surface Tension: 29.0±3.0 dyne/cm
Molar Volume: 118.4±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) =  0.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  170.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -4.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.428  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7185
       log Kow used: 0.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25482 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.200E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.87  (KowWin est)
  Log Kaw used:  -2.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.125
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2773
   Biowin2 (Non-Linear Model)     :   0.1285
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0534  (months      )
   Biowin4 (Primary Survey Model) :   3.1338  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4979
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4483
 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):  50.8 Pa (0.381 mm Hg)
  Log Koa (Koawin est  ): 3.125
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.91E-008 
       Octanol/air (Koa) model:  3.27E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.13E-006 
       Mackay model           :  4.72E-006 
       Octanol/air (Koa) model:  2.62E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.8565 E-12 cm3/molecule-sec
      Half-Life =     2.774 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    33.282 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.43E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.084
      Log Koc:  0.706 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.87 (estimated)

 Volatilization from Water:
    Henry LC:  0.000136 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.589  hours
    Half-Life from Model Lake :      175.6  hours   (7.318 days)

 Removal In Wastewater Treatment:
    Total removal:               8.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.69  percent
    Total to Air:                6.38  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.79            66.6         1000       
   Water     52.2            1.44e+003    1000       
   Soil      37.9            2.88e+003    1000       
   Sediment  0.109           1.3e+004     0          
     Persistence Time: 349 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  170.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -4.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.428  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7185
       log Kow used: 0.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25482 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.200E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.87  (KowWin est)
  Log Kaw used:  -2.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.125
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2773
   Biowin2 (Non-Linear Model)     :   0.1285
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0534  (months      )
   Biowin4 (Primary Survey Model) :   3.1338  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4979
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4483
 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):  50.8 Pa (0.381 mm Hg)
  Log Koa (Koawin est  ): 3.125
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.91E-008 
       Octanol/air (Koa) model:  3.27E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.13E-006 
       Mackay model           :  4.72E-006 
       Octanol/air (Koa) model:  2.62E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.8565 E-12 cm3/molecule-sec
      Half-Life =     2.774 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    33.282 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.43E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.084
      Log Koc:  0.706 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.87 (estimated)

 Volatilization from Water:
    Henry LC:  0.000136 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.589  hours
    Half-Life from Model Lake :      175.6  hours   (7.318 days)

 Removal In Wastewater Treatment:
    Total removal:               8.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.69  percent
    Total to Air:                6.38  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.79            66.6         1000       
   Water     52.2            1.44e+003    1000       
   Soil      37.9            2.88e+003    1000       
   Sediment  0.109           1.3e+004     0          
     Persistence Time: 349 hr

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