ChemSpider 2D Image | 1-Benzyl-2-methylpyrimido[1,2-a]benzimidazol-4(1H)-one | C18H15N3O

1-Benzyl-2-methylpyrimido[1,2-a]benzimidazol-4(1H)-one

  • Molecular FormulaC18H15N3O
  • Average mass289.331 Da
  • Monoisotopic mass289.121521 Da
  • ChemSpider ID2412086

More details:

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

1-Benzyl-2-methyl-1H-benzo[4,5]imidazo[1,2-a]pyrimidin-4-one
1-Benzyl-2-methylpyrimido[1,2-a]benzimidazol-4(1H)-on [German] [ACD/IUPAC Name]
1-Benzyl-2-methylpyrimido[1,2-a]benzimidazol-4(1H)-one [ACD/IUPAC Name]
1-Benzyl-2-méthylpyrimido[1,2-a]benzimidazol-4(1H)-one [French] [ACD/IUPAC Name]
Pyrimido[1,2-a]benzimidazol-4(1H)-one, 2-methyl-1-(phenylmethyl)- [ACD/Index Name]
1-benzyl-2-methylpyrimido[1,2-a]benzimidazol-4-one
2-methyl-1-benzyl-1,5-dihydropyrimidino[1,2-a]benzimidazol-4-one
726201-03-2 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]

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

BAS 10853265 [DBID]
ZINC02442978 [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: 542.1±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.0±3.0 kJ/mol
    Flash Point: 281.6±28.2 °C
    Index of Refraction: 1.676
    Molar Refractivity: 86.9±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.87
    ACD/LogD (pH 5.5): 3.54
    ACD/BCF (pH 5.5): 287.41
    ACD/KOC (pH 5.5): 1999.84
    ACD/LogD (pH 7.4): 3.54
    ACD/BCF (pH 7.4): 288.36
    ACD/KOC (pH 7.4): 2006.43
    Polar Surface Area: 38 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 50.7±7.0 dyne/cm
    Molar Volume: 231.0±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.78E-010  (Modified Grain method)
    Subcooled liquid VP: 5.01E-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):  12
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.163 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.834E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -8.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.906
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5326
   Biowin2 (Non-Linear Model)     :   0.1789
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3270  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1472  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2086
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0399
 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):  6.68E-006 Pa (5.01E-008 mm Hg)
  Log Koa (Koawin est  ): 11.906
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.449 
       Octanol/air (Koa) model:  0.198 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.942 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  0.941 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 231.9163 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.553 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8302
      Log Koc:  3.919 

 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 = 2.070 (BCF = 117.4)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.231E+006  hours   (3.429E+005 days)
    Half-Life from Model Lake : 8.979E+007  hours   (3.741E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       0.0149          1.06         1000       
   Water     13.5            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  1.24            8.1e+003     0          
     Persistence Time: 1.5e+003 hr

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