ChemSpider 2D Image | 4-Cyano-3-methyl-N-phenylpyrido[1,2-a]benzimidazole-2-carboxamide | C20H14N4O

4-Cyano-3-methyl-N-phenylpyrido[1,2-a]benzimidazole-2-carboxamide

  • Molecular FormulaC20H14N4O
  • Average mass326.351 Da
  • Monoisotopic mass326.116760 Da
  • ChemSpider ID4077536

More details:

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

4-Cyan-3-methyl-N-phenylpyrido[1,2-a]benzimidazol-2-carboxamid [German] [ACD/IUPAC Name]
4-Cyano-3-methyl-N-phenylpyrido[1,2-a]benzimidazole-2-carboxamide [ACD/IUPAC Name]
4-Cyano-3-méthyl-N-phénylpyrido[1,2-a]benzimidazole-2-carboxamide [French] [ACD/IUPAC Name]
Pyrido[1,2-a]benzimidazole-2-carboxamide, 4-cyano-3-methyl-N-phenyl- [ACD/Index Name]
(4-cyano-3-methyl(10-hydropyridino[1,2-a]benzimidazol-2-yl))-N-benzamide
4-Cyano-3-methyl-benzo[4,5]imidazo[1,2-a]pyridine-2-carboxylic acid phenylamide
726199-83-3 [RN]

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

A3816/0161996 [DBID]
MLS000331944 [DBID]
SMR000221408 [DBID]
ZINC02340131 [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: 1.691
    Molar Refractivity: 97.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.37
    ACD/LogD (pH 5.5): 2.96
    ACD/BCF (pH 5.5): 105.17
    ACD/KOC (pH 5.5): 974.64
    ACD/LogD (pH 7.4): 2.96
    ACD/BCF (pH 7.4): 105.17
    ACD/KOC (pH 7.4): 974.64
    Polar Surface Area: 70 Å2
    Polarizability: 38.5±0.5 10-24cm3
    Surface Tension: 53.4±7.0 dyne/cm
    Molar Volume: 253.8±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-013  (Modified Grain method)
    Subcooled liquid VP: 4.43E-011 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):  0.2326
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.096521 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.33E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.012E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -15.662  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.402
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2921
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2885  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4535  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0631
   Biowin6 (MITI Non-Linear Model):   0.0138
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8397
 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):  5.91E-009 Pa (4.43E-011 mm Hg)
  Log Koa (Koawin est  ): 19.402
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  508 
       Octanol/air (Koa) model:  6.19E+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 =  13.8169 E-12 cm3/molecule-sec
      Half-Life =     0.774 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.289 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    :  2745
      Log Koc:  3.439 

 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 = 2.178 (BCF = 150.7)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  5.33E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.984E+014  hours   (8.268E+012 days)
    Half-Life from Model Lake : 2.165E+015  hours   (9.02E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       1.42e-006       18.6         1000       
   Water     11.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.44            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

    Click to predict properties on the Chemicalize site


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