ChemSpider 2D Image | 2-Benzyl-3-methyl-1-[4-(4-methyl-2-pyridinyl)-1-piperazinyl]pyrido[1,2-a]benzimidazole-4-carbonitrile | C30H28N6

2-Benzyl-3-methyl-1-[4-(4-methyl-2-pyridinyl)-1-piperazinyl]pyrido[1,2-a]benzimidazole-4-carbonitrile

  • Molecular FormulaC30H28N6
  • Average mass472.583 Da
  • Monoisotopic mass472.237549 Da
  • ChemSpider ID12214815

More details:

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

2-Benzyl-3-methyl-1-[4-(4-methyl-2-pyridinyl)-1-piperazinyl]pyrido[1,2-a]benzimidazol-4-carbonitril [German] [ACD/IUPAC Name]
2-Benzyl-3-methyl-1-[4-(4-methyl-2-pyridinyl)-1-piperazinyl]pyrido[1,2-a]benzimidazole-4-carbonitrile [ACD/IUPAC Name]
2-Benzyl-3-méthyl-1-[4-(4-méthyl-2-pyridinyl)-1-pipérazinyl]pyrido[1,2-a]benzimidazole-4-carbonitrile [French] [ACD/IUPAC Name]
2-Benzyl-3-methyl-1-[4-(4-methylpyridin-2-yl)piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile
Pyrido[1,2-a]benzimidazole-4-carbonitrile, 3-methyl-1-[4-(4-methyl-2-pyridinyl)-1-piperazinyl]-2-(phenylmethyl)- [ACD/Index Name]

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: 1.687
Molar Refractivity: 145.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.83
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 3.68
ACD/KOC (pH 5.5): 9.16
ACD/LogD (pH 7.4): 3.61
ACD/BCF (pH 7.4): 108.67
ACD/KOC (pH 7.4): 270.25
Polar Surface Area: 60 Å2
Polarizability: 57.5±0.5 10-24cm3
Surface Tension: 51.1±7.0 dyne/cm
Molar Volume: 380.7±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) =  7.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  695.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-016  (Modified Grain method)
    Subcooled liquid VP: 2.2E-013 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):  9.413e-006
       log Kow used: 7.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0074367 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.28E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.103E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.82  (KowWin est)
  Log Kaw used:  -17.873  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.693
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5566
   Biowin2 (Non-Linear Model)     :   0.1664
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1461  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3053  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6206
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9449
 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):  2.93E-011 Pa (2.2E-013 mm Hg)
  Log Koa (Koawin est  ): 25.693
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E+005 
       Octanol/air (Koa) model:  1.21E+013 
   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 = 160.7709 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.798 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    :  1.095E+007
      Log Koc:  7.039 

 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 = 3.682 (BCF = 4806)
       log Kow used: 7.82 (estimated)

 Volatilization from Water:
    Henry LC:  3.28E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.88E+016  hours   (1.617E+015 days)
    Half-Life from Model Lake : 4.233E+017  hours   (1.764E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       2.81e-007       1.6          1000       
   Water     0.597           4.32e+003    1000       
   Soil      52.7            8.64e+003    1000       
   Sediment  46.7            3.89e+004    0          
     Persistence Time: 1.5e+004 hr

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