ChemSpider 2D Image | 4'-Acetyl-3-biphenylcarbonitrile | C15H11NO

4'-Acetyl-3-biphenylcarbonitrile

  • Molecular FormulaC15H11NO
  • Average mass221.254 Da
  • Monoisotopic mass221.084061 Da
  • ChemSpider ID3401429

More details:

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

[1,1'-Biphenyl]-3-carbonitrile, 4'-acetyl- [ACD/Index Name]
4'-Acetyl-3-biphenylcarbonitril [German] [ACD/IUPAC Name]
4'-Acetyl-3-biphenylcarbonitrile [ACD/IUPAC Name]
4'-Acétyl-3-biphénylcarbonitrile [French] [ACD/IUPAC Name]
4'-Acetylbiphenyl-3-carbonitrile
253678-90-9 [RN]
3-(4-ACETYLPHENYL)BENZONITRILE
4'-Acetyl[1,1'-biphenyl]-3-carbonitrile
4'-Acetyl-[1,1'-biphenyl]-3-carbonitrile
LD-0045
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 387.5±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.7±3.0 kJ/mol
    Flash Point: 188.1±23.2 °C
    Index of Refraction: 1.606
    Molar Refractivity: 65.4±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.59
    ACD/LogD (pH 5.5): 3.42
    ACD/BCF (pH 5.5): 233.94
    ACD/KOC (pH 5.5): 1727.47
    ACD/LogD (pH 7.4): 3.42
    ACD/BCF (pH 7.4): 233.94
    ACD/KOC (pH 7.4): 1727.47
    Polar Surface Area: 41 Å2
    Polarizability: 25.9±0.5 10-24cm3
    Surface Tension: 51.8±5.0 dyne/cm
    Molar Volume: 189.6±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-006  (Modified Grain method)
    Subcooled liquid VP: 2.93E-005 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):  52.03
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.619 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.28E-009  atm-m3/mole
   Group Method:   7.22E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.432E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -6.526  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.506
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9560
   Biowin2 (Non-Linear Model)     :   0.9830
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6054  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4411  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3094
   Biowin6 (MITI Non-Linear Model):   0.1402
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3988
 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):  0.00391 Pa (2.93E-005 mm Hg)
  Log Koa (Koawin est  ): 9.506
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000768 
       Octanol/air (Koa) model:  0.000787 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.027 
       Mackay model           :  0.0579 
       Octanol/air (Koa) model:  0.0592 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.8205 E-12 cm3/molecule-sec
      Half-Life =     3.792 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    45.507 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0424 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1035
      Log Koc:  3.015 

 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 = 0.758 (BCF = 5.73)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  7.22E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.206E+005  hours   (5026 days)
    Half-Life from Model Lake : 1.316E+006  hours   (5.483E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       0.0548          91           1000       
   Water     13.1            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.286           8.1e+003     0          
     Persistence Time: 1.74e+003 hr

    Click to predict properties on the Chemicalize site


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