ChemSpider 2D Image | 1H,1'H-2,2'-Biimidazole | C6H6N4

1H,1'H-2,2'-Biimidazole

  • Molecular FormulaC6H6N4
  • Average mass134.139 Da
  • Monoisotopic mass134.059250 Da
  • ChemSpider ID91683

More details:






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

1H,1'H-[2,2']biimidazolyl
1H,1'H-2,2'-Biimidazol [German] [ACD/IUPAC Name]
1H,1'H-2,2'-Biimidazole [ACD/IUPAC Name]
1H,1'H-2,2'-Biimidazole [French] [ACD/IUPAC Name]
2,2'-Bi-1H-imidazole [ACD/Index Name]
492-98-8 [RN]
"1H,1`H-2,2`-BIIMIDAZOLE"
"2,2`-BIIMIDAZOLE"
"2,2`-BIIMIDAZOLE"|"1H,1`H-2,2`-BIIMIDAZOLE"
[492-98-8] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00047014 [DBID]
NSC522950 [DBID]
ZINC00157663 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 455.5±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.5±3.0 kJ/mol
    Flash Point: 238.1±17.0 °C
    Index of Refraction: 1.655
    Molar Refractivity: 35.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.45
    ACD/LogD (pH 5.5): -0.95
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.93
    ACD/LogD (pH 7.4): 0.22
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 28.35
    Polar Surface Area: 57 Å2
    Polarizability: 14.2±0.5 10-24cm3
    Surface Tension: 75.3±3.0 dyne/cm
    Molar Volume: 97.8±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) =  -0.11
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  358.20  (Adapted Stein & Brown method)
        Melting Pt (deg C):  128.99  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.69E-006  (Modified Grain method)
        Subcooled liquid VP: 8.43E-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):  5401
           log Kow used: -0.11 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.1466e+005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.01E-010  atm-m3/mole
       Group Method:   1.12E-015  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  2.513E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.11  (KowWin est)
      Log Kaw used:  -8.085  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  7.975
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6837
       Biowin2 (Non-Linear Model)     :   0.7510
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.9027  (weeks       )
       Biowin4 (Primary Survey Model) :   3.6542  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3459
       Biowin6 (MITI Non-Linear Model):   0.2960
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.4544
     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):  0.0112 Pa (8.43E-005 mm Hg)
      Log Koa (Koawin est  ): 7.975
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000267 
           Octanol/air (Koa) model:  2.32E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00955 
           Mackay model           :  0.0209 
           Octanol/air (Koa) model:  0.00185 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 125.0813 E-12 cm3/molecule-sec
          Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.026 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0152 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  21.59
          Log Koc:  1.334 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: -0.11 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.01E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.374E+006  hours   (1.406E+005 days)
        Half-Life from Model Lake :  3.68E+007  hours   (1.533E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       0.00469         2.05         1000       
       Water     38.7            360          1000       
       Soil      61.2            720          1000       
       Sediment  0.0714          3.24e+003    0          
         Persistence Time: 575 hr
    
    
    
    
                        

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