ChemSpider 2D Image | MFCD06637667 | C12H12N2

MFCD06637667

  • Molecular FormulaC12H12N2
  • Average mass184.237 Da
  • Monoisotopic mass184.100052 Da
  • ChemSpider ID62937

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

2,2'-Dimethyl-4,4'-bipyridin [German] [ACD/IUPAC Name]
2,2'-dimethyl-4,4'-bipyridine [ACD/IUPAC Name]
2,2'-Diméthyl-4,4'-bipyridine [French] [ACD/IUPAC Name]
211-924-0 [EINECS]
4,4'-Bipyridine, 2,2'-dimethyl- [ACD/Index Name]
712-61-8 [RN]
MFCD06637667
[712-61-8] [RN]
2,2’-dimethyl-4,4’-bipyridine
2,2'-Dimethyl-[4,4']bipyridinyl
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 272.6±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.0±3.0 kJ/mol
    Flash Point: 102.5±17.6 °C
    Index of Refraction: 1.566
    Molar Refractivity: 56.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.12
    ACD/LogD (pH 5.5): 2.14
    ACD/BCF (pH 5.5): 24.73
    ACD/KOC (pH 5.5): 343.11
    ACD/LogD (pH 7.4): 2.15
    ACD/BCF (pH 7.4): 25.42
    ACD/KOC (pH 7.4): 352.71
    Polar Surface Area: 26 Å2
    Polarizability: 22.5±0.5 10-24cm3
    Surface Tension: 42.8±3.0 dyne/cm
    Molar Volume: 173.7±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) =  2.47
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  316.46  (Adapted Stein & Brown method)
        Melting Pt (deg C):  96.54  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000164  (Modified Grain method)
        Subcooled liquid VP: 0.000811 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):  404.4
           log Kow used: 2.47 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  419.38 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   8.63E-010  atm-m3/mole
       Group Method:   1.02E-009  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  9.831E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.47  (KowWin est)
      Log Kaw used:  -7.452  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.922
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4600
       Biowin2 (Non-Linear Model)     :   0.1506
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2140  (months      )
       Biowin4 (Primary Survey Model) :   3.4074  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2293
       Biowin6 (MITI Non-Linear Model):   0.0849
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.8021
     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):  0.108 Pa (0.000811 mm Hg)
      Log Koa (Koawin est  ): 9.922
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.77E-005 
           Octanol/air (Koa) model:  0.00205 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.001 
           Mackay model           :  0.00221 
           Octanol/air (Koa) model:  0.141 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   3.6281 E-12 cm3/molecule-sec
          Half-Life =     2.948 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    35.378 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00161 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  652.4
          Log Koc:  2.815 
    
     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 = 1.205 (BCF = 16.05)
           log Kow used: 2.47 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.02E-009 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River: 7.791E+005  hours   (3.246E+004 days)
        Half-Life from Model Lake :   8.5E+006  hours   (3.542E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:               3.01  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.91  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       0.00592         70.8         1000       
       Water     15.1            1.44e+003    1000       
       Soil      84.8            2.88e+003    1000       
       Sediment  0.122           1.3e+004     0          
         Persistence Time: 2.33e+003 hr
    
    
    
    
                        

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