ChemSpider 2D Image | 6-phenylbipyridine | C16H12N2

6-phenylbipyridine

  • Molecular FormulaC16H12N2
  • Average mass232.280 Da
  • Monoisotopic mass232.100052 Da
  • ChemSpider ID3804405

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

2,2'-Bipyridine, 6-phenyl- [ACD/Index Name]
6-phenyl-2,2′-bipyridine
6-Phenyl-2,2'-bipyridin [German] [ACD/IUPAC Name]
6-Phenyl-2,2'-bipyridine [ACD/IUPAC Name]
6-Phényl-2,2'-bipyridine [French] [ACD/IUPAC Name]
6-phenylbipyridine
(3-Acetamido-4-nitrophenyl)boronic acid [ACD/IUPAC Name]
6-(2'-pyridyl)-2-phenylpyridine
61633-06-5 [RN]
6-PHENYL-[2,2']BIPYRIDINYL
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

589993_ALDRICH [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.1±0.1 g/cm3
    Boiling Point: 390.3±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 61.5±3.0 kJ/mol
    Flash Point: 148.2±15.4 °C
    Index of Refraction: 1.610
    Molar Refractivity: 71.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.47
    ACD/LogD (pH 5.5): 3.38
    ACD/BCF (pH 5.5): 214.54
    ACD/KOC (pH 5.5): 1603.02
    ACD/LogD (pH 7.4): 3.40
    ACD/BCF (pH 7.4): 224.29
    ACD/KOC (pH 7.4): 1675.86
    Polar Surface Area: 26 Å2
    Polarizability: 28.4±0.5 10-24cm3
    Surface Tension: 47.6±3.0 dyne/cm
    Molar Volume: 206.4±3.0 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) =  3.14
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  393.85  (Adapted Stein & Brown method)
        Melting Pt (deg C):  145.17  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.1E-007  (Modified Grain method)
        Subcooled liquid VP: 1.17E-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):  61.09
           log Kow used: 3.14 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  22.418 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.44E-011  atm-m3/mole
       Group Method:   4.25E-011  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  3.552E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.14  (KowWin est)
      Log Kaw used:  -8.653  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.793
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4559
       Biowin2 (Non-Linear Model)     :   0.1459
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2795  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4800  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0527
       Biowin6 (MITI Non-Linear Model):   0.0251
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  1.1912
     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):  0.00156 Pa (1.17E-005 mm Hg)
      Log Koa (Koawin est  ): 11.793
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00192 
           Octanol/air (Koa) model:  0.152 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.065 
           Mackay model           :  0.133 
           Octanol/air (Koa) model:  0.924 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   5.1468 E-12 cm3/molecule-sec
          Half-Life =     2.078 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    24.938 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0991 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  9395
          Log Koc:  3.973 
    
     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 = 1.721 (BCF = 52.59)
           log Kow used: 3.14 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.25E-011 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:   2.1E+007  hours   (8.748E+005 days)
        Half-Life from Model Lake :  2.29E+008  hours   (9.544E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:               7.07  percent
        Total biodegradation:        0.13  percent
        Total sludge adsorption:     6.94  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       0.000348        49.9         1000       
       Water     12.4            900          1000       
       Soil      87.2            1.8e+003     1000       
       Sediment  0.387           8.1e+003     0          
         Persistence Time: 1.8e+003 hr
    
    
    
    
                        

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