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Search term: MF = 'C_{21}H_{17}NO'
ChemSpider 2D Image | 4-(2-Hydroxy-2,2-diphenylethyl)benzonitrile | C21H17NO

4-(2-Hydroxy-2,2-diphenylethyl)benzonitrile

  • Molecular FormulaC21H17NO
  • Average mass299.366 Da
  • Monoisotopic mass299.131012 Da
  • ChemSpider ID232831

More details:

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

10517-66-5 [RN]
4-(2-Hydroxy-2,2-diphenylethyl)benzonitril [German] [ACD/IUPAC Name]
4-(2-Hydroxy-2,2-diphenylethyl)benzonitrile [ACD/IUPAC Name]
4-(2-Hydroxy-2,2-diphényléthyl)benzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 4-(2-hydroxy-2,2-diphenylethyl)- [ACD/Index Name]
1053-36-7 [RN]
BENZONITRILE,4-(2-HYDROXY-2,2-DIPHENYLETHYL)-

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

NSC100703 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 460.4±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 76.0±3.0 kJ/mol
    Flash Point: 232.3±25.4 °C
    Index of Refraction: 1.652
    Molar Refractivity: 91.5±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.27
    ACD/LogD (pH 5.5): 4.13
    ACD/BCF (pH 5.5): 808.41
    ACD/KOC (pH 5.5): 4196.47
    ACD/LogD (pH 7.4): 4.13
    ACD/BCF (pH 7.4): 808.41
    ACD/KOC (pH 7.4): 4196.46
    Polar Surface Area: 44 Å2
    Polarizability: 36.3±0.5 10-24cm3
    Surface Tension: 58.6±5.0 dyne/cm
    Molar Volume: 250.3±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-010  (Modified Grain method)
    Subcooled liquid VP: 7.24E-009 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):  1.134
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25484 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.434E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -9.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.548
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0389
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2123  (months      )
   Biowin4 (Primary Survey Model) :   3.1384  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0201
   Biowin6 (MITI Non-Linear Model):   0.0193
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5196
 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):  9.65E-007 Pa (7.24E-009 mm Hg)
  Log Koa (Koawin est  ): 13.548
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.11 
       Octanol/air (Koa) model:  8.67 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.1362 E-12 cm3/molecule-sec
      Half-Life =     0.814 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.771 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.228E+004
      Log Koc:  4.348 

 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 = 2.702 (BCF = 503.4)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.566E+007  hours   (2.319E+006 days)
    Half-Life from Model Lake : 6.072E+008  hours   (2.53E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       0.0112          19.5         1000       
   Water     7.96            1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  6.52            1.3e+004     0          
     Persistence Time: 3e+003 hr

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