ChemSpider 2D Image | 2-(4-Methylphenyl)-4-phenylpyrimido[1,2-a]benzimidazole | C23H17N3

2-(4-Methylphenyl)-4-phenylpyrimido[1,2-a]benzimidazole

  • Molecular FormulaC23H17N3
  • Average mass335.401 Da
  • Monoisotopic mass335.142242 Da
  • ChemSpider ID795915

More details:

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

2-(4-Methylphenyl)-4-phenylpyrimido[1,2-a]benzimidazol [German] [ACD/IUPAC Name]
2-(4-Methylphenyl)-4-phenylpyrimido[1,2-a]benzimidazole [ACD/IUPAC Name]
2-(4-Méthylphényl)-4-phénylpyrimido[1,2-a]benzimidazole [French] [ACD/IUPAC Name]
Pyrimido[1,2-a]benzimidazole, 2-(4-methylphenyl)-4-phenyl- [ACD/Index Name]
126827-50-7 [RN]

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

ZINC00494281 [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: 534.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.0±3.0 kJ/mol
    Flash Point: 276.9±30.1 °C
    Index of Refraction: 1.680
    Molar Refractivity: 105.7±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.90
    ACD/LogD (pH 5.5): 5.26
    ACD/BCF (pH 5.5): 5816.80
    ACD/KOC (pH 5.5): 17190.92
    ACD/LogD (pH 7.4): 5.26
    ACD/BCF (pH 7.4): 5866.04
    ACD/KOC (pH 7.4): 17336.44
    Polar Surface Area: 30 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 47.7±7.0 dyne/cm
    Molar Volume: 279.5±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) =  5.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-012  (Modified Grain method)
    Subcooled liquid VP: 4.03E-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):  0.004551
       log Kow used: 5.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.07653 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.94E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.561E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.99  (KowWin est)
  Log Kaw used:  -9.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.605
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7706
   Biowin2 (Non-Linear Model)     :   0.6507
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4051  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3002  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1292
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6535
 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):  5.37E-008 Pa (4.03E-010 mm Hg)
  Log Koa (Koawin est  ): 15.605
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  55.8 
       Octanol/air (Koa) model:  989 
   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 =  16.9839 E-12 cm3/molecule-sec
      Half-Life =     0.630 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.557 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    :  3.13E+005
      Log Koc:  5.496 

 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 = 3.909 (BCF = 8108)
       log Kow used: 5.99 (estimated)

 Volatilization from Water:
    Henry LC:  5.94E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.805E+008  hours   (7.521E+006 days)
    Half-Life from Model Lake : 1.969E+009  hours   (8.205E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.11  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.34  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       0.054           15.1         1000       
   Water     3.49            900          1000       
   Soil      45.9            1.8e+003     1000       
   Sediment  50.6            8.1e+003     0          
     Persistence Time: 3.11e+003 hr

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