ChemSpider 2D Image | MFCD01829231 | C24H22N4

MFCD01829231

  • Molecular FormulaC24H22N4
  • Average mass366.458 Da
  • Monoisotopic mass366.184448 Da
  • ChemSpider ID852237

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

2-Benzyl-3-methyl-1-(1-pyrrolidinyl)pyrido[1,2-a]benzimidazol-4-carbonitril [German] [ACD/IUPAC Name]
2-Benzyl-3-methyl-1-(1-pyrrolidinyl)pyrido[1,2-a]benzimidazole-4-carbonitrile [ACD/IUPAC Name]
2-Benzyl-3-méthyl-1-(1-pyrrolidinyl)pyrido[1,2-a]benzimidazole-4-carbonitrile [French] [ACD/IUPAC Name]
2-benzyl-3-methyl-1-(pyrrolidin-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
MFCD01829231
Pyrido[1,2-a]benzimidazole-4-carbonitrile, 3-methyl-2-(phenylmethyl)-1-(1-pyrrolidinyl)- [ACD/Index Name]
12-benzyl-11-methyl-13-(pyrrolidin-1-yl)-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene-10-carbonitrile
2-BENZYL-3-ME-1-PYRROLIDIN-1-YL-BENZO(4,5)IMIDAZO(1,2-A)PYRIDINE-4-CARBONITRILE
2-benzyl-3-methyl-1-pyrrolidin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile
305335-18-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/12447505 [DBID]
ZINC00629549 [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: 1.683
    Molar Refractivity: 113.1±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.36
    ACD/LogD (pH 5.5): 3.78
    ACD/BCF (pH 5.5): 223.36
    ACD/KOC (pH 5.5): 749.06
    ACD/LogD (pH 7.4): 4.92
    ACD/BCF (pH 7.4): 3108.24
    ACD/KOC (pH 7.4): 10423.97
    Polar Surface Area: 44 Å2
    Polarizability: 44.8±0.5 10-24cm3
    Surface Tension: 50.3±7.0 dyne/cm
    Molar Volume: 298.4±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) =  6.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.95E-013  (Modified Grain method)
    Subcooled liquid VP: 2.49E-010 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):  0.0002291
       log Kow used: 6.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0058229 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.59E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.884E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.98  (KowWin est)
  Log Kaw used:  -11.975  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.955
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9122
   Biowin2 (Non-Linear Model)     :   0.9600
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9245  (months      )
   Biowin4 (Primary Survey Model) :   2.8336  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2526
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8531
 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):  3.32E-008 Pa (2.49E-010 mm Hg)
  Log Koa (Koawin est  ): 18.955
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  90.4 
       Octanol/air (Koa) model:  2.21E+006 
   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 =  60.7825 E-12 cm3/molecule-sec
      Half-Life =     0.176 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.112 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    :  1.028E+006
      Log Koc:  6.012 

 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 = 4.671 (BCF = 4.69e+004)
       log Kow used: 6.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.59E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.327E+010  hours   (1.803E+009 days)
    Half-Life from Model Lake : 4.721E+011  hours   (1.967E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.84  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.06  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       0.000345        4.22         1000       
   Water     1.3             1.44e+003    1000       
   Soil      43              2.88e+003    1000       
   Sediment  55.7            1.3e+004     0          
     Persistence Time: 6.09e+003 hr

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