ChemSpider 2D Image | 2-Hydroxy-4-(trifluoromethyl)benzonitrile | C8H4F3NO

2-Hydroxy-4-(trifluoromethyl)benzonitrile

  • Molecular FormulaC8H4F3NO
  • Average mass187.119 Da
  • Monoisotopic mass187.024506 Da
  • ChemSpider ID15145956

More details:

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

2-Hydroxy-4-(trifluormethyl)benzonitril [German] [ACD/IUPAC Name]
2-Hydroxy-4-(trifluoromethyl)benzonitrile [ACD/IUPAC Name]
2-Hydroxy-4-(trifluorométhyl)benzonitrile [French] [ACD/IUPAC Name]
81465-88-5 [RN]
Benzonitrile, 2-hydroxy-4-(trifluoromethyl)- [ACD/Index Name]
[81465-88-5] [RN]
2-Cyano-5-(trifluoromethyl)phenol
2-Hydroxy-4-(trifluoromethyl)-Benzonitrile
2-Hydroxy-4-(Trifluoromethyl)benzonitrile (en)
4-(5-Oxazolyl)benzohydrazide
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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: 266.1±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.4±3.0 kJ/mol
    Flash Point: 114.7±27.3 °C
    Index of Refraction: 1.496
    Molar Refractivity: 37.8±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.48
    ACD/LogD (pH 5.5): 2.74
    ACD/BCF (pH 5.5): 67.90
    ACD/KOC (pH 5.5): 673.91
    ACD/LogD (pH 7.4): 1.57
    ACD/BCF (pH 7.4): 4.58
    ACD/KOC (pH 7.4): 45.47
    Polar Surface Area: 44 Å2
    Polarizability: 15.0±0.5 10-24cm3
    Surface Tension: 42.2±5.0 dyne/cm
    Molar Volume: 129.6±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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  253.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00461  (Modified Grain method)
    Subcooled liquid VP: 0.0092 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):  665.8
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  501.86 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.71E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.705E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -5.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.285
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5609
   Biowin2 (Non-Linear Model)     :   0.5584
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2467  (months      )
   Biowin4 (Primary Survey Model) :   3.2779  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3681
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6305
 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):  1.23 Pa (0.0092 mm Hg)
  Log Koa (Koawin est  ): 8.285
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.45E-006 
       Octanol/air (Koa) model:  4.73E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.83E-005 
       Mackay model           :  0.000196 
       Octanol/air (Koa) model:  0.00377 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0305 E-12 cm3/molecule-sec
      Half-Life =    10.379 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000142 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1158
      Log Koc:  3.064 

 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 = 1.281 (BCF = 19.11)
       log Kow used: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  4.71E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.701E+004  hours   (708.6 days)
    Half-Life from Model Lake : 1.856E+005  hours   (7735 days)

 Removal In Wastewater Treatment:
    Total removal:               3.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.21  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       0.231           249          1000       
   Water     14.7            1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  0.144           1.3e+004     0          
     Persistence Time: 2.22e+003 hr

    Click to predict properties on the Chemicalize site


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