ChemSpider 2D Image | 2-methyl-1H-pyrimido[1,2-a]benzimidazol-4-one | C11H9N3O

2-methyl-1H-pyrimido[1,2-a]benzimidazol-4-one

  • Molecular FormulaC11H9N3O
  • Average mass199.209 Da
  • Monoisotopic mass199.074554 Da
  • ChemSpider ID426616

More details:

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

2-methyl-1H-pyrimido[1,2-a]benzimidazol-4-one
2-methyl-4,10-dihydrobenzo[4,5]imidazo[1,2-a]pyrimidin-4-one
2-Methylpyrimido[1,2-a]benzimidazol-4(1H)-on [German] [ACD/IUPAC Name]
2-Methylpyrimido[1,2-a]benzimidazol-4(1H)-one [ACD/IUPAC Name]
2-Méthylpyrimido[1,2-a]benzimidazol-4(1H)-one [French] [ACD/IUPAC Name]
Pyrimido[1,2-a]benzimidazol-4(1H)-one, 2-methyl- [ACD/Index Name]
[50290-51-2] [RN]
11-methyl-1,8,10-triazatricyclo[7.4.0.0?,?]trideca-2,4,6,8,11-pentaen-13-one
11-methyl-1,8,10-triazatricyclo[7.4.0.0?,?]trideca-2,4,6,9,11-pentaen-13-one
2-methyl-1,5-dihydropyrimidino[1,2-a]benzimidazol-4-one
More...

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

A2863/0120722 [DBID]
AIDS109072 [DBID]
AIDS-109072 [DBID]
BAS 06978831 [DBID]
EU-0063313 [DBID]
MLS000123309 [DBID]
SMR000123999 [DBID]
ZINC00085795 [DBID]
ZINC00087633 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 459.8±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.0±3.0 kJ/mol
Flash Point: 231.9±24.0 °C
Index of Refraction: 1.732
Molar Refractivity: 56.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.28
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 30.82
ACD/KOC (pH 5.5): 404.54
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 30.92
ACD/KOC (pH 7.4): 405.83
Polar Surface Area: 47 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 56.8±7.0 dyne/cm
Molar Volume: 140.8±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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-007  (Modified Grain method)
    Subcooled liquid VP: 4.58E-006 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):  1749
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9099 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.35E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.158E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -8.522  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4190
   Biowin2 (Non-Linear Model)     :   0.1510
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6240  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4519  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0013
   Biowin6 (MITI Non-Linear Model):   0.0194
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0235
 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):  0.000611 Pa (4.58E-006 mm Hg)
  Log Koa (Koawin est  ): 10.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00491 
       Octanol/air (Koa) model:  0.00356 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.151 
       Mackay model           :  0.282 
       Octanol/air (Koa) model:  0.222 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 218.3850 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.588 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): 0.216 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  155.4
      Log Koc:  2.191 

 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 = 0.564 (BCF = 3.667)
       log Kow used: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  7.35E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.124E+007  hours   (4.685E+005 days)
    Half-Life from Model Lake : 1.227E+008  hours   (5.11E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       0.000974        1.12         1000       
   Water     30.2            900          1000       
   Soil      69.7            1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.24e+003 hr

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