ChemSpider 2D Image | 4-Methyl-4'-vinyl-2,2'-bipyridine | C13H12N2

4-Methyl-4'-vinyl-2,2'-bipyridine

  • Molecular FormulaC13H12N2
  • Average mass196.248 Da
  • Monoisotopic mass196.100052 Da
  • ChemSpider ID8044871

More details:

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

2,2'-Bipyridine, 4-ethenyl-4'-methyl- [ACD/Index Name]
4-Methyl-4'-vinyl-2,2'-bipyridin [German] [ACD/IUPAC Name]
4-Methyl-4'-vinyl-2,2'-bipyridine [ACD/IUPAC Name]
4-Méthyl-4'-vinyl-2,2'-bipyridine [French] [ACD/IUPAC Name]
74173-48-1 [RN]
2-(4-ethenylpyridin-2-yl)-4-methylpyridine
4-Ethenyl-4'-methyl-2,2'-bipyridine
4-methyl-4-vinyl-2,2-bipyridine
4-Vinyl-4'-methyl-2,2'-bipyridine
4-vinyl-4'-methyl-2,2'-bipyridyl
More...

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

E4 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 347.3±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.8±3.0 kJ/mol
    Flash Point: 131.5±16.2 °C
    Index of Refraction: 1.600
    Molar Refractivity: 62.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.23
    ACD/LogD (pH 5.5): 3.08
    ACD/BCF (pH 5.5): 124.00
    ACD/KOC (pH 5.5): 1039.25
    ACD/LogD (pH 7.4): 3.16
    ACD/BCF (pH 7.4): 149.46
    ACD/KOC (pH 7.4): 1252.59
    Polar Surface Area: 26 Å2
    Polarizability: 24.9±0.5 10-24cm3
    Surface Tension: 43.7±3.0 dyne/cm
    Molar Volume: 183.4±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.05E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00042 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):  175.3
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  134.22 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.01E-010  atm-m3/mole
   Group Method:   3.01E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.038E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -7.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.615
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3996
   Biowin2 (Non-Linear Model)     :   0.0775
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2623  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4586  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1706
   Biowin6 (MITI Non-Linear Model):   0.0499
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9533
 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):  0.056 Pa (0.00042 mm Hg)
  Log Koa (Koawin est  ): 10.615
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.36E-005 
       Octanol/air (Koa) model:  0.0101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00193 
       Mackay model           :  0.00427 
       Octanol/air (Koa) model:  0.447 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.7183 E-12 cm3/molecule-sec
      Half-Life =     0.372 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.469 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0031 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1261
      Log Koc:  3.101 

 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 = 1.479 (BCF = 30.1)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.725E+006  hours   (1.135E+005 days)
    Half-Life from Model Lake : 2.973E+007  hours   (1.239E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       0.00233         5.31         1000       
   Water     13.7            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  0.215           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement