ChemSpider 2D Image | 2-Allyl-3-methyl-1-[(2-pyridinylmethyl)amino]pyrido[1,2-a]benzimidazole-4-carbonitrile | C22H19N5

2-Allyl-3-methyl-1-[(2-pyridinylmethyl)amino]pyrido[1,2-a]benzimidazole-4-carbonitrile

  • Molecular FormulaC22H19N5
  • Average mass353.420 Da
  • Monoisotopic mass353.164032 Da
  • ChemSpider ID1261767

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

2-Allyl-3-methyl-1-[(2-pyridinylmethyl)amino]pyrido[1,2-a]benzimidazol-4-carbonitril [German] [ACD/IUPAC Name]
2-Allyl-3-methyl-1-[(2-pyridinylmethyl)amino]pyrido[1,2-a]benzimidazole-4-carbonitrile [ACD/IUPAC Name]
2-Allyl-3-méthyl-1-[(2-pyridinylméthyl)amino]pyrido[1,2-a]benzimidazole-4-carbonitrile [French] [ACD/IUPAC Name]
2-Allyl-3-methyl-1-[(pyridin-2-ylmethyl)amino]pyrido[1,2-a]benzimidazole-4-carbonitrile
Pyrido[1,2-a]benzimidazole-4-carbonitrile, 3-methyl-2-(2-propen-1-yl)-1-[(2-pyridinylmethyl)amino]- [ACD/Index Name]
11-methyl-12-(prop-2-en-1-yl)-13-{[(pyridin-2-yl)methyl]amino}-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene-10-carbonitrile
2-allyl-3-methyl-1-((pyridin-2-ylmethyl)amino)benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
2-Allyl-3-methyl-1-[(pyridin-2-ylmethyl)-amino]-benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
2-methyl-3-prop-2-enyl-4-[(2-pyridylmethyl)amino]-5-hydropyridino[1,2-a]benzimidazolecarbonitrile
3-methyl-2-(prop-2-en-1-yl)-1-[(pyridin-2-ylmethyl)amino]pyrido[1,2-a]benzimidazole-4-carbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 06333509 [DBID]
EU-0080765 [DBID]
ZINC01473010 [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: 1.663
    Molar Refractivity: 108.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.42
    ACD/LogD (pH 5.5): 3.29
    ACD/BCF (pH 5.5): 154.21
    ACD/KOC (pH 5.5): 1021.42
    ACD/LogD (pH 7.4): 3.63
    ACD/BCF (pH 7.4): 337.90
    ACD/KOC (pH 7.4): 2238.15
    Polar Surface Area: 66 Å2
    Polarizability: 43.0±0.5 10-24cm3
    Surface Tension: 48.0±7.0 dyne/cm
    Molar Volume: 292.5±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) =  5.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-012  (Modified Grain method)
    Subcooled liquid VP: 3.64E-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):  0.1067
       log Kow used: 5.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.89876 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.189E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.47  (KowWin est)
  Log Kaw used:  -15.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.413
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6073
   Biowin2 (Non-Linear Model)     :   0.5605
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8369  (months      )
   Biowin4 (Primary Survey Model) :   3.0084  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4445
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2856
 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):  4.85E-008 Pa (3.64E-010 mm Hg)
  Log Koa (Koawin est  ): 21.413
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  61.8 
       Octanol/air (Koa) model:  6.35E+008 
   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 =  58.2232 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.204 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  7.115E+005
      Log Koc:  5.852 

 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 = 3.509 (BCF = 3228)
       log Kow used: 5.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.79E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.945E+014  hours   (1.644E+013 days)
    Half-Life from Model Lake : 4.304E+015  hours   (1.793E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              87.89  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.15  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       3.64e-008       3.7          1000       
   Water     4.17            1.44e+003    1000       
   Soil      62.1            2.88e+003    1000       
   Sediment  33.8            1.3e+004     0          
     Persistence Time: 4.24e+003 hr

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