ChemSpider 2D Image | 3-Methyl-2-(3-methylbutyl)-1-(4-methyl-1-piperidinyl)pyrido[1,2-a]benzimidazole-4-carbonitrile | C24H30N4

3-Methyl-2-(3-methylbutyl)-1-(4-methyl-1-piperidinyl)pyrido[1,2-a]benzimidazole-4-carbonitrile

  • Molecular FormulaC24H30N4
  • Average mass374.522 Da
  • Monoisotopic mass374.247040 Da
  • ChemSpider ID2866608

More details:

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

3-Methyl-2-(3-methylbutyl)-1-(4-methyl-1-piperidinyl)pyrido[1,2-a]benzimidazol-4-carbonitril [German] [ACD/IUPAC Name]
3-Methyl-2-(3-methylbutyl)-1-(4-methyl-1-piperidinyl)pyrido[1,2-a]benzimidazole-4-carbonitrile [ACD/IUPAC Name]
3-Méthyl-2-(3-méthylbutyl)-1-(4-méthyl-1-pipéridinyl)pyrido[1,2-a]benzimidazole-4-carbonitrile [French] [ACD/IUPAC Name]
3-methyl-2-(3-methylbutyl)-1-(4-methylpiperidin-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
Pyrido[1,2-a]benzimidazole-4-carbonitrile, 3-methyl-2-(3-methylbutyl)-1-(4-methyl-1-piperidinyl)- [ACD/Index Name]
384349-59-1 [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: 1.628
    Molar Refractivity: 115.1±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.83
    ACD/LogD (pH 5.5): 3.79
    ACD/BCF (pH 5.5): 141.60
    ACD/KOC (pH 5.5): 311.54
    ACD/LogD (pH 7.4): 5.34
    ACD/BCF (pH 7.4): 5029.63
    ACD/KOC (pH 7.4): 11066.10
    Polar Surface Area: 44 Å2
    Polarizability: 45.6±0.5 10-24cm3
    Surface Tension: 42.3±7.0 dyne/cm
    Molar Volume: 324.3±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) =  8.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.05E-012  (Modified Grain method)
    Subcooled liquid VP: 1.03E-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):  2.39e-005
       log Kow used: 8.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0027289 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.041E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.07  (KowWin est)
  Log Kaw used:  -10.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.213
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7803
   Biowin2 (Non-Linear Model)     :   0.7800
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8846  (months      )
   Biowin4 (Primary Survey Model) :   2.8171  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3053
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9332
 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):  1.37E-007 Pa (1.03E-009 mm Hg)
  Log Koa (Koawin est  ): 18.213
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.8 
       Octanol/air (Koa) model:  4.01E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.0983 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.780 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.408E+005
      Log Koc:  5.870 

 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 = 3.348 (BCF = 2227)
       log Kow used: 8.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.438E+008  hours   (2.682E+007 days)
    Half-Life from Model Lake : 7.023E+009  hours   (2.926E+008 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       0.00448         3.56         1000       
   Water     1.19            1.44e+003    1000       
   Soil      40.6            2.88e+003    1000       
   Sediment  58.2            1.3e+004     0          
     Persistence Time: 5.98e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement