ChemSpider 2D Image | 3-Methyl-1-[(2-pyridinylmethyl)amino]pyrido[1,2-a]benzimidazole-4-carbonitrile | C19H15N5

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

  • Molecular FormulaC19H15N5
  • Average mass313.356 Da
  • Monoisotopic mass313.132751 Da
  • ChemSpider ID615611

More details:

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

3-Methyl-1-[(2-pyridinylmethyl)amino]pyrido[1,2-a]benzimidazol-4-carbonitril [German] [ACD/IUPAC Name]
3-Methyl-1-[(2-pyridinylmethyl)amino]pyrido[1,2-a]benzimidazole-4-carbonitrile [ACD/IUPAC Name]
3-Méthyl-1-[(2-pyridinylméthyl)amino]pyrido[1,2-a]benzimidazole-4-carbonitrile [French] [ACD/IUPAC Name]
3-methyl-1-[(pyridin-2-ylmethyl)amino]pyrido[1,2-a]benzimidazole-4-carbonitrile
Pyrido[1,2-a]benzimidazole-4-carbonitrile, 3-methyl-1-[(2-pyridinylmethyl)amino]- [ACD/Index Name]
11-methyl-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-methyl-4-[(2-pyridylmethyl)amino]-5-hydropyridino[1,2-a]benzimidazolecarbonitrile
3-methyl-1-((pyridin-2-ylmethyl)amino)benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
3-methyl-1-(pyridin-2-ylmethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
3-Methyl-1-[(pyridin-2-ylmethyl)-amino]-benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 06333439 [DBID]
EU-0080774 [DBID]
IFLab1_005857 [DBID]
ZINC00091797 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.700
    Molar Refractivity: 94.8±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.40
    ACD/LogD (pH 5.5): 2.85
    ACD/BCF (pH 5.5): 79.09
    ACD/KOC (pH 5.5): 712.80
    ACD/LogD (pH 7.4): 3.02
    ACD/BCF (pH 7.4): 115.36
    ACD/KOC (pH 7.4): 1039.76
    Polar Surface Area: 66 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 53.1±7.0 dyne/cm
    Molar Volume: 245.2±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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-011  (Modified Grain method)
    Subcooled liquid VP: 2.73E-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):  2.866
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.618 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.388E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -16.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.173
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5717
   Biowin2 (Non-Linear Model)     :   0.5585
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0003  (months      )
   Biowin4 (Primary Survey Model) :   3.1348  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2799
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0386
 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):  3.64E-007 Pa (2.73E-009 mm Hg)
  Log Koa (Koawin est  ): 20.173
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.24 
       Octanol/air (Koa) model:  3.66E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.9534 E-12 cm3/molecule-sec
      Half-Life =     0.487 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.847 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.183E+005
      Log Koc:  5.073 

 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 = 2.436 (BCF = 273.1)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.37E+014  hours   (2.238E+013 days)
    Half-Life from Model Lake : 5.858E+015  hours   (2.441E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  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       4.46e-009       11.7         1000       
   Water     8.4             1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  2.99            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

    Click to predict properties on the Chemicalize site


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