ChemSpider 2D Image | 4-(4-Pyridinyl)benzonitrile | C12H8N2

4-(4-Pyridinyl)benzonitrile

  • Molecular FormulaC12H8N2
  • Average mass180.205 Da
  • Monoisotopic mass180.068741 Da
  • ChemSpider ID3395526

More details:

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

144397-70-6 [RN]
4-(4-Pyridinyl)benzonitril [German] [ACD/IUPAC Name]
4-(4-Pyridinyl)benzonitrile [ACD/IUPAC Name]
4-(4-Pyridinyl)benzonitrile [French] [ACD/IUPAC Name]
4-(Pyridin-4-yl)benzonitrile
Benzonitrile, 4-(4-pyridinyl)- [ACD/Index Name]
4-(4-pyridyl)benzonitrile
4-(4-pyridyl)benzonitrile（ws203643）
4-pyridin-4-ylbenzonitrile
4-Pyridin-4-yl-benzonitrile
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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: 342.8±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.7±3.0 kJ/mol
    Flash Point: 120.1±8.3 °C
    Index of Refraction: 1.620
    Molar Refractivity: 53.8±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.91
    ACD/LogD (pH 5.5): 2.14
    ACD/BCF (pH 5.5): 24.63
    ACD/KOC (pH 5.5): 340.19
    ACD/LogD (pH 7.4): 2.16
    ACD/BCF (pH 7.4): 25.82
    ACD/KOC (pH 7.4): 356.60
    Polar Surface Area: 37 Å2
    Polarizability: 21.3±0.5 10-24cm3
    Surface Tension: 56.8±5.0 dyne/cm
    Molar Volume: 153.2±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.33E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000272 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):  465.8
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  628.49 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.23E-009  atm-m3/mole
   Group Method:   3.97E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.204E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -6.670  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.790
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8142
   Biowin2 (Non-Linear Model)     :   0.9694
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5044  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5038  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2799
   Biowin6 (MITI Non-Linear Model):   0.1255
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7137
 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):  0.0363 Pa (0.000272 mm Hg)
  Log Koa (Koawin est  ): 8.790
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.27E-005 
       Octanol/air (Koa) model:  0.000151 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00298 
       Mackay model           :  0.00657 
       Octanol/air (Koa) model:  0.012 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0717 E-12 cm3/molecule-sec
      Half-Life =     9.980 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   119.765 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00478 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3707
      Log Koc:  3.569 

 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 = 0.929 (BCF = 8.491)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.98E+005  hours   (8249 days)
    Half-Life from Model Lake :  2.16E+006  hours   (8.999E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  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       0.0363          240          1000       
   Water     21.1            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  0.0944          8.1e+003     0          
     Persistence Time: 1.47e+003 hr

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