ChemSpider 2D Image | 1-[2-(4-Bromophenyl)-2-oxoethyl]-2-methylpyrimido[1,2-a]benzimidazol-4(1H)-one | C19H14BrN3O2

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

  • Molecular FormulaC19H14BrN3O2
  • Average mass396.237 Da
  • Monoisotopic mass395.026947 Da
  • ChemSpider ID12904798

More details:

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

1-[2-(4-Bromophenyl)-2-oxoethyl]-2-methylpyrimido[1,2-a]benzimidazol-4(1H)-one [ACD/IUPAC Name]
1-[2-(4-Bromophényl)-2-oxoéthyl]-2-méthylpyrimido[1,2-a]benzimidazol-4(1H)-one [French] [ACD/IUPAC Name]
1-[2-(4-Bromphenyl)-2-oxoethyl]-2-methylpyrimido[1,2-a]benzimidazol-4(1H)-on [German] [ACD/IUPAC Name]
Pyrimido[1,2-a]benzimidazol-4(1H)-one, 1-[2-(4-bromophenyl)-2-oxoethyl]-2-methyl- [ACD/Index Name]
1-[2-(4-Bromo-phenyl)-2-oxo-ethyl]-2-methyl-1H-benzo[4,5]imidazo[1,2-a]pyrimidin-4-one
1-[2-(4-bromophenyl)-2-oxoethyl]-2-methylpyrimido[1,2-a]benzimidazol-4-one
932155-48-1 [RN]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 632.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.5±3.0 kJ/mol
    Flash Point: 336.4±34.3 °C
    Index of Refraction: 1.706
    Molar Refractivity: 100.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.44
    ACD/LogD (pH 5.5): 3.67
    ACD/BCF (pH 5.5): 363.80
    ACD/KOC (pH 5.5): 2368.56
    ACD/LogD (pH 7.4): 3.67
    ACD/BCF (pH 7.4): 364.33
    ACD/KOC (pH 7.4): 2372.04
    Polar Surface Area: 55 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 56.4±7.0 dyne/cm
    Molar Volume: 256.9±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) =  4.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.53E-012  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  0.3242
       log Kow used: 4.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.888 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.893E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.68  (KowWin est)
  Log Kaw used:  -10.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.867
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2501
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9102  (months      )
   Biowin4 (Primary Survey Model) :   2.8123  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1452
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5212
 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):  1.48E-007 Pa (1.11E-009 mm Hg)
  Log Koa (Koawin est  ): 14.867
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.3 
       Octanol/air (Koa) model:  181 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 226.0186 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.568 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2318
      Log Koc:  3.365 

 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 = 2.065 (BCF = 116.2)
       log Kow used: 4.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.33E+008  hours   (3.054E+007 days)
    Half-Life from Model Lake : 7.996E+009  hours   (3.332E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              65.05  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.46  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       0.00641         1.08         1000       
   Water     8.13            1.44e+003    1000       
   Soil      79.7            2.88e+003    1000       
   Sediment  12.1            1.3e+004     0          
     Persistence Time: 2.76e+003 hr

    Click to predict properties on the Chemicalize site


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