ChemSpider 2D Image | 1-(3,5-Dimethyl-1-piperidinyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile | C20H22N4

1-(3,5-Dimethyl-1-piperidinyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

  • Molecular FormulaC20H22N4
  • Average mass318.415 Da
  • Monoisotopic mass318.184448 Da
  • ChemSpider ID2972754

More details:

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

1-(3,5-Dimethyl-1-piperidinyl)-3-methylpyrido[1,2-a]benzimidazol-4-carbonitril [German] [ACD/IUPAC Name]
1-(3,5-Dimethyl-1-piperidinyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile [ACD/IUPAC Name]
1-(3,5-Diméthyl-1-pipéridinyl)-3-méthylpyrido[1,2-a]benzimidazole-4-carbonitrile [French] [ACD/IUPAC Name]
1-(3,5-dimethylpiperidin-1-yl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
Pyrido[1,2-a]benzimidazole-4-carbonitrile, 1-(3,5-dimethyl-1-piperidinyl)-3-methyl- [ACD/Index Name]
1-(3,5-dimethylpiperidin-1-yl)-3-methylbenzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
1-(3,5-Dimethyl-piperidin-1-yl)-3-methyl-benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
13-(3,5-dimethylpiperidin-1-yl)-11-methyl-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene-10-carbonitrile
383899-86-3 [RN]
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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: 1.665
    Molar Refractivity: 96.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.92
    ACD/LogD (pH 5.5): 2.56
    ACD/BCF (pH 5.5): 19.08
    ACD/KOC (pH 5.5): 88.46
    ACD/LogD (pH 7.4): 4.06
    ACD/BCF (pH 7.4): 610.81
    ACD/KOC (pH 7.4): 2831.85
    Polar Surface Area: 44 Å2
    Polarizability: 38.4±0.5 10-24cm3
    Surface Tension: 46.1±7.0 dyne/cm
    Molar Volume: 260.9±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) =  6.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-010  (Modified Grain method)
    Subcooled liquid VP: 1.28E-008 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):  0.002766
       log Kow used: 6.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19758 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.80E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.651E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.05  (KowWin est)
  Log Kaw used:  -10.556  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.606
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7524
   Biowin2 (Non-Linear Model)     :   0.8154
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0835  (months      )
   Biowin4 (Primary Survey Model) :   2.9666  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0809
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5280
 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):  1.71E-006 Pa (1.28E-008 mm Hg)
  Log Koa (Koawin est  ): 16.606
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76 
       Octanol/air (Koa) model:  9.91E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.7567 E-12 cm3/molecule-sec
      Half-Life =     0.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.480 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.996E+004
      Log Koc:  4.845 

 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 = 3.956 (BCF = 9037)
       log Kow used: 6.05 (estimated)

 Volatilization from Water:
    Henry LC:  6.8E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.536E+009  hours   (6.402E+007 days)
    Half-Life from Model Lake : 1.676E+010  hours   (6.984E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.36  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.59  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       0.000176        4.96         1000       
   Water     2.28            1.44e+003    1000       
   Soil      49.5            2.88e+003    1000       
   Sediment  48.2            1.3e+004     0          
     Persistence Time: 5.3e+003 hr

    Click to predict properties on the Chemicalize site


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