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Search term: C12H8N2 (Found by synonym)

ChemSpider 2D Image | 5-phenylpicolinonitrile | C12H8N2

5-phenylpicolinonitrile

  • Molecular FormulaC12H8N2
  • Average mass180.205 Da
  • Monoisotopic mass180.068741 Da
  • ChemSpider ID814652

More details:






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

2-Pyridinecarbonitrile, 5-phenyl- [ACD/Index Name]
39065-45-7 [RN]
5-Phenyl-2-pyridincarbonitril [German] [ACD/IUPAC Name]
5-Phenyl-2-pyridinecarbonitrile [ACD/IUPAC Name]
5-Phényl-2-pyridinecarbonitrile [French] [ACD/IUPAC Name]
5-phenylpicolinonitrile
5-Phenylpyridine-2-carbonitrile
2-Cyano-5-phenylpyridine
2-Pyridinecarbonitrile,5-phenyl-
95%
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 363.0±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.9±3.0 kJ/mol
    Flash Point: 125.0±9.7 °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: 2.33
    ACD/LogD (pH 5.5): 1.94
    ACD/BCF (pH 5.5): 17.43
    ACD/KOC (pH 5.5): 269.23
    ACD/LogD (pH 7.4): 1.94
    ACD/BCF (pH 7.4): 17.43
    ACD/KOC (pH 7.4): 269.23
    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:   Incomplete
     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)         :   0.9423
       Biowin2 (Non-Linear Model)     :   0.9948
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5264  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5087  (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):  0.9319
     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 =   2.6092 E-12 cm3/molecule-sec
          Half-Life =     4.099 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    49.191 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:  5.23E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.503E+005  hours   (6262 days)
        Half-Life from Model Lake :  1.64E+006  hours   (6.831E+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       0.0474          98.4         1000       
       Water     21.1            900          1000       
       Soil      78.7            1.8e+003     1000       
       Sediment  0.0947          8.1e+003     0          
         Persistence Time: 1.46e+003 hr
    
    
    
    
                        

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