ChemSpider 2D Image | 2-Butyl-3-methyl-1-(4-methyl-1-piperidinyl)pyrido[1,2-a]benzimidazole-4-carbonitrile | C23H28N4

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

  • Molecular FormulaC23H28N4
  • Average mass360.495 Da
  • Monoisotopic mass360.231384 Da
  • ChemSpider ID2741155

More details:

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

2-Butyl-3-methyl-1-(4-methyl-1-piperidinyl)pyrido[1,2-a]benzimidazol-4-carbonitril [German] [ACD/IUPAC Name]
2-Butyl-3-methyl-1-(4-methyl-1-piperidinyl)pyrido[1,2-a]benzimidazole-4-carbonitrile [ACD/IUPAC Name]
2-Butyl-3-méthyl-1-(4-méthyl-1-pipéridinyl)pyrido[1,2-a]benzimidazole-4-carbonitrile [French] [ACD/IUPAC Name]
Pyrido[1,2-a]benzimidazole-4-carbonitrile, 2-butyl-3-methyl-1-(4-methyl-1-piperidinyl)- [ACD/Index Name]
2-butyl-3-methyl-1-(4-methylpiperidin-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
442572-84-1 [RN]

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

ZINC04115361 [DBID]

    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: 1.635
    Molar Refractivity: 110.7±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.48
    ACD/LogD (pH 5.5): 3.57
    ACD/BCF (pH 5.5): 97.12
    ACD/KOC (pH 5.5): 240.43
    ACD/LogD (pH 7.4): 5.12
    ACD/BCF (pH 7.4): 3460.37
    ACD/KOC (pH 7.4): 8566.89
    Polar Surface Area: 44 Å2
    Polarizability: 43.9±0.5 10-24cm3
    Surface Tension: 43.9±7.0 dyne/cm
    Molar Volume: 309.1±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) =  7.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.05E-012  (Modified Grain method)
    Subcooled liquid VP: 1.35E-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):  6.615e-005
       log Kow used: 7.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0053974 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.055E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.65  (KowWin est)
  Log Kaw used:  -10.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.918
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8954
   Biowin2 (Non-Linear Model)     :   0.9647
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2140  (months      )
   Biowin4 (Primary Survey Model) :   3.1064  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1639
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9795
 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):  1.8E-007 Pa (1.35E-009 mm Hg)
  Log Koa (Koawin est  ): 17.918
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.7 
       Octanol/air (Koa) model:  2.03E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.6936 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.816 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    :  4.792E+005
      Log Koc:  5.680 

 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 = 3.920 (BCF = 8313)
       log Kow used: 7.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.422E+008  hours   (3.509E+007 days)
    Half-Life from Model Lake : 9.187E+009  hours   (3.828E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.00272         3.63         1000       
   Water     1.2             1.44e+003    1000       
   Soil      41.4            2.88e+003    1000       
   Sediment  57.4            1.3e+004     0          
     Persistence Time: 6.06e+003 hr

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