ChemSpider 2D Image | 1-[(4-Methoxyphenyl)amino]-3-methyl-2-(4-methylbenzyl)pyrido[1,2-a]benzimidazole-4-carbonitrile | C28H24N4O

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

  • Molecular FormulaC28H24N4O
  • Average mass432.516 Da
  • Monoisotopic mass432.195007 Da
  • ChemSpider ID1556245

More details:

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

1-[(4-Methoxyphenyl)amino]-3-methyl-2-(4-methylbenzyl)pyrido[1,2-a]benzimidazol-4-carbonitril [German] [ACD/IUPAC Name]
1-[(4-Methoxyphenyl)amino]-3-methyl-2-(4-methylbenzyl)pyrido[1,2-a]benzimidazole-4-carbonitrile [ACD/IUPAC Name]
1-[(4-Méthoxyphényl)amino]-3-méthyl-2-(4-méthylbenzyl)pyrido[1,2-a]benzimidazole-4-carbonitrile [French] [ACD/IUPAC Name]
Pyrido[1,2-a]benzimidazole-4-carbonitrile, 1-[(4-methoxyphenyl)amino]-3-methyl-2-[(4-methylphenyl)methyl]- [ACD/Index Name]
1-(4-methoxyanilino)-3-methyl-2-[(4-methylphenyl)methyl]pyrido[1,2-a]benzimidazole-4-carbonitrile
1-(4-Methoxy-phenylamino)-3-methyl-2-(4-methyl-benzyl)-benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
4-[(4-methoxyphenyl)amino]-2-methyl-3-[(4-methylphenyl)methyl]-5-hydropyridino[1,2-a]benzimidazolecarbonitrile
861630-22-0 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.649
    Molar Refractivity: 131.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.14
    ACD/LogD (pH 5.5): 5.84
    ACD/BCF (pH 5.5): 16047.63
    ACD/KOC (pH 5.5): 34981.35
    ACD/LogD (pH 7.4): 5.87
    ACD/BCF (pH 7.4): 17105.55
    ACD/KOC (pH 7.4): 37287.46
    Polar Surface Area: 62 Å2
    Polarizability: 52.2±0.5 10-24cm3
    Surface Tension: 45.6±7.0 dyne/cm
    Molar Volume: 361.2±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) =  8.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  653.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.93E-015  (Modified Grain method)
    Subcooled liquid VP: 2.92E-012 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):  8.785e-006
       log Kow used: 8.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2536e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.546E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.16  (KowWin est)
  Log Kaw used:  -14.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.122
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9108
   Biowin2 (Non-Linear Model)     :   0.9730
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7433  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9217  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3392
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3538
 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):  3.89E-010 Pa (2.92E-012 mm Hg)
  Log Koa (Koawin est  ): 23.122
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.71E+003 
       Octanol/air (Koa) model:  3.25E+010 
   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 = 174.3913 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.736 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    :  1.17E+006
      Log Koc:  6.068 

 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 = 3.228 (BCF = 1689)
       log Kow used: 8.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.56E+013  hours   (1.9E+012 days)
    Half-Life from Model Lake : 4.975E+014  hours   (2.073E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       1.52e-005       1.47         1000       
   Water     0.591           4.32e+003    1000       
   Soil      52.6            8.64e+003    1000       
   Sediment  46.8            3.89e+004    0          
     Persistence Time: 1.5e+004 hr

    Click to predict properties on the Chemicalize site


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