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ChemSpider 2D Image | 2-[2-(1H-Imidazol-2-yl)phenyl]-1H-benzimidazole-6-carbonitrile | C17H11N5

2-[2-(1H-Imidazol-2-yl)phenyl]-1H-benzimidazole-6-carbonitrile

  • Molecular FormulaC17H11N5
  • Average mass285.303 Da
  • Monoisotopic mass285.101440 Da
  • ChemSpider ID9635164

More details:

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

1H-Benzimidazole-6-carbonitrile, 2-[2-(1H-imidazol-2-yl)phenyl]- [ACD/Index Name]
2-[2-(1H-Imidazol-2-yl)phenyl]-1H-benzimidazol-6-carbonitril [German] [ACD/IUPAC Name]
2-[2-(1H-Imidazol-2-yl)phenyl]-1H-benzimidazole-6-carbonitrile [ACD/IUPAC Name]
2-[2-(1H-Imidazol-2-yl)phényl]-1H-benzimidazole-6-carbonitrile [French] [ACD/IUPAC Name]
1H-BENZIMIDAZOLE-5-CARBONITRILE, 2-[2-(1H-IMIDAZOL-2-YL)PHENYL]-
2-(2-(1H-Imidazol-2-yl)phenyl)-1H-benzo[d]imidazole-5-carbonitrile
824394-52-7 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 663.5±61.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.6±3.0 kJ/mol
Flash Point: 189.0±18.3 °C
Index of Refraction: 1.762
Molar Refractivity: 81.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.79
ACD/LogD (pH 5.5): 1.28
ACD/BCF (pH 5.5): 2.83
ACD/KOC (pH 5.5): 33.33
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 37.07
ACD/KOC (pH 7.4): 437.04
Polar Surface Area: 81 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 93.3±5.0 dyne/cm
Molar Volume: 198.2±5.0 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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-012  (Modified Grain method)
    Subcooled liquid VP: 3.47E-010 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):  76
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8151 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-014  atm-m3/mole
   Group Method:   7.05E-019  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.619E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -12.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.719
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9187
   Biowin2 (Non-Linear Model)     :   0.9734
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4863  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3709  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0090
   Biowin6 (MITI Non-Linear Model):   0.0122
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0228
 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):  4.63E-008 Pa (3.47E-010 mm Hg)
  Log Koa (Koawin est  ): 14.719
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  64.8 
       Octanol/air (Koa) model:  129 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.0578 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.806 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5483
      Log Koc:  3.739 

 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 = 1.129 (BCF = 13.46)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.83E+010  hours   (3.679E+009 days)
    Half-Life from Model Lake : 9.633E+011  hours   (4.014E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  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       0.000405        3.61         1000       
   Water     17.3            900          1000       
   Soil      82.6            1.8e+003     1000       
   Sediment  0.115           8.1e+003     0          
     Persistence Time: 1.6e+003 hr

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