ChemSpider 2D Image | 3-Methyl-2-(4-methylbenzyl)-1-{[3-(4-morpholinyl)propyl]amino}pyrido[1,2-a]benzimidazole-4-carbonitrile | C28H31N5O

3-Methyl-2-(4-methylbenzyl)-1-{[3-(4-morpholinyl)propyl]amino}pyrido[1,2-a]benzimidazole-4-carbonitrile

  • Molecular FormulaC28H31N5O
  • Average mass453.579 Da
  • Monoisotopic mass453.252869 Da
  • ChemSpider ID4331067

More details:

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

3-Methyl-2-(4-methylbenzyl)-1-{[3-(4-morpholinyl)propyl]amino}pyrido[1,2-a]benzimidazol-4-carbonitril [German] [ACD/IUPAC Name]
3-Methyl-2-(4-methylbenzyl)-1-{[3-(4-morpholinyl)propyl]amino}pyrido[1,2-a]benzimidazole-4-carbonitrile [ACD/IUPAC Name]
3-Méthyl-2-(4-méthylbenzyl)-1-{[3-(4-morpholinyl)propyl]amino}pyrido[1,2-a]benzimidazole-4-carbonitrile [French] [ACD/IUPAC Name]
3-methyl-2-(4-methylbenzyl)-1-{[3-(morpholin-4-yl)propyl]amino}pyrido[1,2-a]benzimidazole-4-carbonitrile
Pyrido[1,2-a]benzimidazole-4-carbonitrile, 3-methyl-2-[(4-methylphenyl)methyl]-1-[[3-(4-morpholinyl)propyl]amino]- [ACD/Index Name]
11-methyl-12-[(4-methylphenyl)methyl]-13-{[3-(morpholin-4-yl)propyl]amino}-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene-10-carbonitrile
2-methyl-3-[(4-methylphenyl)methyl]-4-[(3-morpholin-4-ylpropyl)amino]-5-hydropyridino[1,2-a]benzimidazolecarbonitrile
3-methyl-2-(4-methylbenzyl)-1-((3-morpholinopropyl)amino)benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
3-Methyl-2-(4-methyl-benzyl)-1-(3-morpholin-4-yl-propylamino)-benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
3-methyl-2-[(4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
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    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: 135.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.60
    ACD/LogD (pH 5.5): 2.99
    ACD/BCF (pH 5.5): 33.08
    ACD/KOC (pH 5.5): 101.62
    ACD/LogD (pH 7.4): 4.91
    ACD/BCF (pH 7.4): 2735.07
    ACD/KOC (pH 7.4): 8403.07
    Polar Surface Area: 66 Å2
    Polarizability: 53.8±0.5 10-24cm3
    Surface Tension: 47.8±7.0 dyne/cm
    Molar Volume: 372.8±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) =  6.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  663.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-015  (Modified Grain method)
    Subcooled liquid VP: 1.56E-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):  0.001856
       log Kow used: 6.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.091257 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.885E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.46  (KowWin est)
  Log Kaw used:  -18.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.819
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2162
   Biowin2 (Non-Linear Model)     :   0.0098
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4914  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5164  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4866
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8047
 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):  2.08E-010 Pa (1.56E-012 mm Hg)
  Log Koa (Koawin est  ): 24.819
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.44E+004 
       Octanol/air (Koa) model:  1.62E+012 
   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 = 192.2553 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.668 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    :  1.069E+006
      Log Koc:  6.029 

 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 = 4.272 (BCF = 1.873e+004)
       log Kow used: 6.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.165E+017  hours   (4.856E+015 days)
    Half-Life from Model Lake : 1.271E+018  hours   (5.297E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              93.38  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.60  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       1.24e-008       1.34         1000       
   Water     0.826           4.32e+003    1000       
   Soil      55.8            8.64e+003    1000       
   Sediment  43.4            3.89e+004    0          
     Persistence Time: 1.41e+004 hr

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