ChemSpider 2D Image | 3-Methyl-1-oxo-2-[2-(4-pyridinyl)ethyl]-1,5-dihydropyrido[1,2-a]benzimidazole-4-carbonitrile | C20H16N4O

3-Methyl-1-oxo-2-[2-(4-pyridinyl)ethyl]-1,5-dihydropyrido[1,2-a]benzimidazole-4-carbonitrile

  • Molecular FormulaC20H16N4O
  • Average mass328.367 Da
  • Monoisotopic mass328.132416 Da
  • ChemSpider ID1063210

More details:

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

3-Methyl-1-oxo-2-[2-(4-pyridinyl)ethyl]-1,5-dihydropyrido[1,2-a]benzimidazol-4-carbonitril [German] [ACD/IUPAC Name]
3-Methyl-1-oxo-2-[2-(4-pyridinyl)ethyl]-1,5-dihydropyrido[1,2-a]benzimidazole-4-carbonitrile [ACD/IUPAC Name]
3-Méthyl-1-oxo-2-[2-(4-pyridinyl)éthyl]-1,5-dihydropyrido[1,2-a]benzimidazole-4-carbonitrile [French] [ACD/IUPAC Name]
3-methyl-1-oxo-2-[2-(pyridin-4-yl)ethyl]-1,5-dihydropyrido[1,2-a]benzimidazole-4-carbonitrile
Pyrido[1,2-a]benzimidazole-4-carbonitrile, 1,5-dihydro-3-methyl-1-oxo-2-[2-(4-pyridinyl)ethyl]- [ACD/Index Name]
3-methyl-1-oxo-2-(2-(4-pyridyl)ethyl)-5,10-dihydropyridino[1,2-a]benzimidazole-4-carbonitrile
3-methyl-1-oxo-2-(2-(pyridin-4-yl)ethyl)-1,5-dihydrobenzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
3-Methyl-1-oxo-2-(2-pyridin-4-yl-ethyl)-1,5-dihydro-benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
3-methyl-1-oxo-2-(2-pyridin-4-ylethyl)-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
717861-88-6 [RN]

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

ZINC01079057 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 524.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.8±3.0 kJ/mol
    Flash Point: 271.0±30.1 °C
    Index of Refraction: 1.695
    Molar Refractivity: 93.3±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.37
    ACD/LogD (pH 5.5): 1.74
    ACD/BCF (pH 5.5): 9.43
    ACD/KOC (pH 5.5): 125.11
    ACD/LogD (pH 7.4): 2.23
    ACD/BCF (pH 7.4): 28.92
    ACD/KOC (pH 7.4): 383.87
    Polar Surface Area: 69 Å2
    Polarizability: 37.0±0.5 10-24cm3
    Surface Tension: 69.9±5.0 dyne/cm
    Molar Volume: 242.9±5.0 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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-011  (Modified Grain method)
    Subcooled liquid VP: 2.67E-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):  1122
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3433.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.64E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.239E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -12.505  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.735
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7747
   Biowin2 (Non-Linear Model)     :   0.9378
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9129  (months      )
   Biowin4 (Primary Survey Model) :   3.3186  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1978
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3074
 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):  3.56E-007 Pa (2.67E-009 mm Hg)
  Log Koa (Koawin est  ): 14.735
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.43 
       Octanol/air (Koa) model:  133 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.7242 E-12 cm3/molecule-sec
      Half-Life =     0.327 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.922 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.711125 E-17 cm3/molecule-sec
      Half-Life =     0.670 Days (at 7E11 mol/cm3)
      Half-Life =     16.074 Hrs
   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    :  3.572E+004
      Log Koc:  4.553 

 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 = 1.019 (BCF = 10.45)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  7.64E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.389E+011  hours   (5.786E+009 days)
    Half-Life from Model Lake : 1.515E+012  hours   (6.312E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       2.5e-005        5.27         1000       
   Water     18.6            1.44e+003    1000       
   Soil      81.3            2.88e+003    1000       
   Sediment  0.101           1.3e+004     0          
     Persistence Time: 2.12e+003 hr

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