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Search term: MF = 'C_{19}H_{13}N_{3}'
ChemSpider 2D Image | 3-Methyl-1-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile | C19H13N3

3-Methyl-1-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile

  • Molecular FormulaC19H13N3
  • Average mass283.327 Da
  • Monoisotopic mass283.110962 Da
  • ChemSpider ID651438

More details:

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

3-Methyl-1-phenyl-benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
3-Methyl-1-phenylpyrido[1,2-a]benzimidazol-4-carbonitril [German] [ACD/IUPAC Name]
3-Methyl-1-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile [ACD/IUPAC Name]
3-Méthyl-1-phénylpyrido[1,2-a]benzimidazole-4-carbonitrile [French] [ACD/IUPAC Name]
Pyrido[1,2-a]benzimidazole-4-carbonitrile, 3-methyl-1-phenyl- [ACD/Index Name]
119376-90-8 [RN]

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

EU-0076864 [DBID]
MLS000591199 [DBID]
SMR000218001 [DBID]
ZINC00186865 [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: 1.676
    Molar Refractivity: 88.7±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.37
    ACD/LogD (pH 5.5): 4.37
    ACD/BCF (pH 5.5): 1231.58
    ACD/KOC (pH 5.5): 5664.50
    ACD/LogD (pH 7.4): 4.37
    ACD/BCF (pH 7.4): 1237.43
    ACD/KOC (pH 7.4): 5691.39
    Polar Surface Area: 41 Å2
    Polarizability: 35.1±0.5 10-24cm3
    Surface Tension: 48.5±7.0 dyne/cm
    Molar Volume: 235.8±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) =  4.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.72E-011  (Modified Grain method)
    Subcooled liquid VP: 1.16E-008 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):  0.05196
       log Kow used: 4.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.027731 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.974E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.80  (KowWin est)
  Log Kaw used:  -10.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.931
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1024
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4378  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3101  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0645
   Biowin6 (MITI Non-Linear Model):   0.0196
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2718
 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):  1.55E-006 Pa (1.16E-008 mm Hg)
  Log Koa (Koawin est  ): 14.931
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94 
       Octanol/air (Koa) model:  209 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.9041 E-12 cm3/molecule-sec
      Half-Life =     2.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.172 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.725E+004
      Log Koc:  4.674 

 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 = 2.992 (BCF = 982.1)
       log Kow used: 4.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.445E+008  hours   (2.269E+007 days)
    Half-Life from Model Lake :  5.94E+009  hours   (2.475E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              70.37  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    69.74  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       0.0013          52.3         1000       
   Water     9.03            900          1000       
   Soil      77.7            1.8e+003     1000       
   Sediment  13.3            8.1e+003     0          
     Persistence Time: 2.11e+003 hr

    Click to predict properties on the Chemicalize site


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