ChemSpider 2D Image | 1-Chloro-3-methyl-2-(4-methylbenzyl)pyrido[1,2-a]benzimidazole-4-carbonitrile | C21H16ClN3

1-Chloro-3-methyl-2-(4-methylbenzyl)pyrido[1,2-a]benzimidazole-4-carbonitrile

  • Molecular FormulaC21H16ClN3
  • Average mass345.825 Da
  • Monoisotopic mass345.103271 Da
  • ChemSpider ID2052503

More details:

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

1-Chlor-3-methyl-2-(4-methylbenzyl)pyrido[1,2-a]benzimidazol-4-carbonitril [German] [ACD/IUPAC Name]
1-Chloro-3-methyl-2-(4-methylbenzyl)pyrido[1,2-a]benzimidazole-4-carbonitrile [ACD/IUPAC Name]
1-Chloro-3-méthyl-2-(4-méthylbenzyl)pyrido[1,2-a]benzimidazole-4-carbonitrile [French] [ACD/IUPAC Name]
Pyrido[1,2-a]benzimidazole-4-carbonitrile, 1-chloro-3-methyl-2-[(4-methylphenyl)methyl]- [ACD/Index Name]
13-chloro-11-methyl-12-[(4-methylphenyl)methyl]-1,8-diazatricyclo[7.4.0.0²,?]trideca-2(7),3,5,8,10,12-hexaene-10-carbonitrile
1-chloro-3-methyl-2-(4-methylbenzyl)benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
1-Chloro-3-methyl-2-(4-methyl-benzyl)-benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
1-chloro-3-methyl-2-[(4-methylphenyl)methyl]pyrido[1,2-a]benzimidazole-4-carbonitrile
4-chloro-2-methyl-3-[(4-methylphenyl)methyl]-5-hydropyridino[1,2-a]benzimidazo lecarbonitrile
4-chloro-2-methyl-3-[(4-methylphenyl)methyl]-5-hydropyridino[1,2-a]benzimidazolecarbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03882459 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.662
    Molar Refractivity: 102.3±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.93
    ACD/LogD (pH 5.5): 5.51
    ACD/BCF (pH 5.5): 9098.96
    ACD/KOC (pH 5.5): 23735.46
    ACD/LogD (pH 7.4): 5.51
    ACD/BCF (pH 7.4): 9101.76
    ACD/KOC (pH 7.4): 23742.76
    Polar Surface Area: 41 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 46.3±7.0 dyne/cm
    Molar Volume: 276.4±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) =  6.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-011  (Modified Grain method)
    Subcooled liquid VP: 2.26E-009 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):  0.000813
       log Kow used: 6.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00017029 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.388E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.48  (KowWin est)
  Log Kaw used:  -8.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.835
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8715
   Biowin2 (Non-Linear Model)     :   0.9211
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9214  (months      )
   Biowin4 (Primary Survey Model) :   2.9127  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1459
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1950
 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):  3.01E-007 Pa (2.26E-009 mm Hg)
  Log Koa (Koawin est  ): 14.835
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.96 
       Octanol/air (Koa) model:  168 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.0160 E-12 cm3/molecule-sec
      Half-Life =     1.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.236 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.334E+005
      Log Koc:  5.368 

 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 = 4.288 (BCF = 1.941e+004)
       log Kow used: 6.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.008E+007  hours   (4.201E+005 days)
    Half-Life from Model Lake :   1.1E+008  hours   (4.582E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.41  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.63  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       0.0618          28.5         1000       
   Water     1.71            1.44e+003    1000       
   Soil      41.6            2.88e+003    1000       
   Sediment  56.6            1.3e+004     0          
     Persistence Time: 5.31e+003 hr

    Click to predict properties on the Chemicalize site


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