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Search term: 56100-20-0 (Found by approved synonym)
ChemSpider 2D Image | 5-Methyl-2,2'-bipyridine | C11H10N2

5-Methyl-2,2'-bipyridine

  • Molecular FormulaC11H10N2
  • Average mass170.210 Da
  • Monoisotopic mass170.084396 Da
  • ChemSpider ID9248997

More details:

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

2,2'-Bipyridine, 5-methyl- [ACD/Index Name]
56100-20-0 [RN]
5-Methyl-2,2'-bipyridin [German] [ACD/IUPAC Name]
5-Methyl-2,2'-bipyridine [ACD/IUPAC Name]
5-Méthyl-2,2'-bipyridine [French] [ACD/IUPAC Name]
"5-METHYL-2,2`-BIPYRIDINE"
"5-METHYL-2,2`-BIPYRIDINE"|"5-METHYL-2,2`-BIPYRIDINE"
5-methyl-[2,2]bipyridinyl
5-Methyl-[2,2']bipyridinyl
5-methyl-2-(2-pyridyl)pyridine
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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: 300.1±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.9±3.0 kJ/mol
    Flash Point: 113.2±15.4 °C
    Index of Refraction: 1.573
    Molar Refractivity: 51.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.74
    ACD/LogD (pH 5.5): 1.97
    ACD/BCF (pH 5.5): 18.08
    ACD/KOC (pH 5.5): 267.27
    ACD/LogD (pH 7.4): 2.02
    ACD/BCF (pH 7.4): 20.32
    ACD/KOC (pH 7.4): 300.37
    Polar Surface Area: 26 Å2
    Polarizability: 20.6±0.5 10-24cm3
    Surface Tension: 44.5±3.0 dyne/cm
    Molar Volume: 157.4±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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  302.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000464  (Modified Grain method)
    Subcooled liquid VP: 0.00172 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):  1386
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1298.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.82E-010  atm-m3/mole
   Group Method:   5.73E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.498E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -7.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.425
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4120
   Biowin2 (Non-Linear Model)     :   0.1084
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3198  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4961  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2377
   Biowin6 (MITI Non-Linear Model):   0.1034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0784
 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):  0.229 Pa (0.00172 mm Hg)
  Log Koa (Koawin est  ): 9.425
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31E-005 
       Octanol/air (Koa) model:  0.000653 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000472 
       Mackay model           :  0.00105 
       Octanol/air (Koa) model:  0.0497 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.5667 E-12 cm3/molecule-sec
      Half-Life =     6.827 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    81.923 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000759 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  402.8
      Log Koc:  2.605 

 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 = 0.784 (BCF = 6.082)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.333E+006  hours   (5.555E+004 days)
    Half-Life from Model Lake : 1.454E+007  hours   (6.06E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  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       0.00564         164          1000       
   Water     24.4            900          1000       
   Soil      75.6            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.38e+003 hr

    Click to predict properties on the Chemicalize site


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