ChemSpider 2D Image | 4-(2,2,2-Trifluoro-1-hydroxyethyl)benzonitrile | C9H6F3NO

4-(2,2,2-Trifluoro-1-hydroxyethyl)benzonitrile

  • Molecular FormulaC9H6F3NO
  • Average mass201.145 Da
  • Monoisotopic mass201.040146 Da
  • ChemSpider ID9910512

More details:

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

4-(2,2,2-Trifluor-1-hydroxyethyl)benzonitril [German] [ACD/IUPAC Name]
4-(2,2,2-Trifluoro-1-hydroxyethyl)benzonitrile [ACD/IUPAC Name]
4-(2,2,2-Trifluoro-1-hydroxyéthyl)benzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 4-(2,2,2-trifluoro-1-hydroxyethyl)- [ACD/Index Name]
107018-37-1 [RN]
1135312-09-2 [RN]
4-(2,2,2-trifluoro-1-hydroxy-ethyl)benzonitrile
4-(2,2,2-trifluoro-1-hydroxy-ethyl)-benzonitrile
Benzonitrile, 4-(2,2,2-trifluoro-1-hydroxyethyl)- (9CI)
BENZONITRILE,4-(2,2,2-TRIFLUORO-1-HYDROXYETHYL)-
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 298.7±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.9±3.0 kJ/mol
    Flash Point: 134.5±27.3 °C
    Index of Refraction: 1.489
    Molar Refractivity: 42.5±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.47
    ACD/LogD (pH 5.5): 1.56
    ACD/BCF (pH 5.5): 9.00
    ACD/KOC (pH 5.5): 167.76
    ACD/LogD (pH 7.4): 1.56
    ACD/BCF (pH 7.4): 9.00
    ACD/KOC (pH 7.4): 167.74
    Polar Surface Area: 44 Å2
    Polarizability: 16.8±0.5 10-24cm3
    Surface Tension: 40.1±5.0 dyne/cm
    Molar Volume: 147.0±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) =  1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  267.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000542  (Modified Grain method)
    Subcooled liquid VP: 0.00108 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1339
       log Kow used: 1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  539.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.071E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.46  (KowWin est)
  Log Kaw used:  -6.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.506
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5971
   Biowin2 (Non-Linear Model)     :   0.5608
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3193  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3474  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4218
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6202
 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):  0.144 Pa (0.00108 mm Hg)
  Log Koa (Koawin est  ): 7.506
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E-005 
       Octanol/air (Koa) model:  7.87E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000752 
       Mackay model           :  0.00166 
       Octanol/air (Koa) model:  0.000629 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.4389 E-12 cm3/molecule-sec
      Half-Life =     7.433 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    89.201 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00121 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  64.6
      Log Koc:  1.810 

 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 = -0.229 (BCF = 0.5902)
       log Kow used: 1.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.775E+004  hours   (1573 days)
    Half-Life from Model Lake : 4.119E+005  hours   (1.716E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.245           178          1000       
   Water     34.2            900          1000       
   Soil      65.4            1.8e+003     1000       
   Sediment  0.0847          8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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