ChemSpider 2D Image | 1-(1H-Benzimidazol-1-yl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile | C20H13N5

1-(1H-Benzimidazol-1-yl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

  • Molecular FormulaC20H13N5
  • Average mass323.351 Da
  • Monoisotopic mass323.117096 Da
  • ChemSpider ID649883

More details:

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

1-(1H-Benzimidazol-1-yl)-3-methylpyrido[1,2-a]benzimidazol-4-carbonitril [German] [ACD/IUPAC Name]
1-(1H-Benzimidazol-1-yl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile [ACD/IUPAC Name]
1-(1H-Benzimidazol-1-yl)-3-méthylpyrido[1,2-a]benzimidazole-4-carbonitrile [French] [ACD/IUPAC Name]
Pyrido[1,2-a]benzimidazole-4-carbonitrile, 1-(1H-benzimidazol-1-yl)-3-methyl- [ACD/Index Name]
1-(benzimidazol-1-yl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
305331-61-7 [RN]
4-benzimidazolyl-2-methyl-5-hydropyridino[1,2-a]benzimidazolecarbonitrile

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

ZINC00183140 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.754
    Molar Refractivity: 97.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.14
    ACD/LogD (pH 5.5): 3.62
    ACD/BCF (pH 5.5): 331.24
    ACD/KOC (pH 5.5): 2215.04
    ACD/LogD (pH 7.4): 3.62
    ACD/BCF (pH 7.4): 331.61
    ACD/KOC (pH 7.4): 2217.50
    Polar Surface Area: 59 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 58.3±7.0 dyne/cm
    Molar Volume: 238.8±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-012  (Modified Grain method)
    Subcooled liquid VP: 3.35E-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):  0.1347
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10313 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.82E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.075E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -15.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.664
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9553
   Biowin2 (Non-Linear Model)     :   0.9744
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3274  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2475  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0546
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4900
 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):  4.47E-008 Pa (3.35E-010 mm Hg)
  Log Koa (Koawin est  ): 19.664
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  67.2 
       Octanol/air (Koa) model:  1.13E+007 
   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 =  38.4084 E-12 cm3/molecule-sec
      Half-Life =     0.278 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.342 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    :  3.148E+004
      Log Koc:  4.498 

 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 = 2.408 (BCF = 256)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  5.82E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.809E+014  hours   (7.537E+012 days)
    Half-Life from Model Lake : 1.973E+015  hours   (8.223E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  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       1.84e-007       6.68         1000       
   Water     10.9            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  2.82            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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