ChemSpider 2D Image | 1-Benzyl-1H-imidazole-4,5-dicarbonitrile | C12H8N4

1-Benzyl-1H-imidazole-4,5-dicarbonitrile

  • Molecular FormulaC12H8N4
  • Average mass208.219 Da
  • Monoisotopic mass208.074890 Da
  • ChemSpider ID1219371

More details:

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

1-Benzyl-1H-imidazol-4,5-dicarbonitril [German] [ACD/IUPAC Name]
1-Benzyl-1H-imidazole-4,5-dicarbonitrile [ACD/IUPAC Name]
1-Benzyl-1H-imidazole-4,5-dicarbonitrile [French] [ACD/IUPAC Name]
1H-Imidazole-4,5-dicarbonitrile, 1-(phenylmethyl)- [ACD/Index Name]
123124-90-3 [RN]
1-Benzyl-4,5-dicyanoimidazole
1-benzylimidazole-4,5-dicarbonitrile
4,5-dicyano-1-(phenylmethyl)-1H-imidazole
MFCD03012567 [MDL number]

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

ZINC01390280 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 493.6±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.1±3.0 kJ/mol
    Flash Point: 252.3±25.9 °C
    Index of Refraction: 1.634
    Molar Refractivity: 63.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.71
    ACD/LogD (pH 5.5): 1.19
    ACD/BCF (pH 5.5): 4.76
    ACD/KOC (pH 5.5): 106.25
    ACD/LogD (pH 7.4): 1.19
    ACD/BCF (pH 7.4): 4.76
    ACD/KOC (pH 7.4): 106.25
    Polar Surface Area: 65 Å2
    Polarizability: 25.2±0.5 10-24cm3
    Surface Tension: 51.4±7.0 dyne/cm
    Molar Volume: 177.8±7.0 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) =  1.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-007  (Modified Grain method)
    Subcooled liquid VP: 4.08E-006 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):  1354
       log Kow used: 1.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.77 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.04E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.662E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.41  (KowWin est)
  Log Kaw used:  -7.607  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.017
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3905
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5963  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4218  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2296
   Biowin6 (MITI Non-Linear Model):   0.0816
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4743
 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):  0.000544 Pa (4.08E-006 mm Hg)
  Log Koa (Koawin est  ): 9.017
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00551 
       Octanol/air (Koa) model:  0.000255 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.166 
       Mackay model           :  0.306 
       Octanol/air (Koa) model:  0.02 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.9015 E-12 cm3/molecule-sec
      Half-Life =     1.550 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.598 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.236 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1284
      Log Koc:  3.108 

 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 = 0.384 (BCF = 2.421)
       log Kow used: 1.41 (estimated)

 Volatilization from Water:
    Henry LC:  6.04E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.399E+006  hours   (5.828E+004 days)
    Half-Life from Model Lake : 1.526E+007  hours   (6.358E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.00881         37.2         1000       
   Water     34.6            900          1000       
   Soil      65.3            1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.15e+003 hr

    Click to predict properties on the Chemicalize site


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