ChemSpider 2D Image | 2-(Chloromethyl)pyrimido[1,2-a]benzimidazol-4(1H)-one | C11H8ClN3O

2-(Chloromethyl)pyrimido[1,2-a]benzimidazol-4(1H)-one

  • Molecular FormulaC11H8ClN3O
  • Average mass233.654 Da
  • Monoisotopic mass233.035583 Da
  • ChemSpider ID1781254

More details:

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

2-(Chlormethyl)pyrimido[1,2-a]benzimidazol-4(1H)-on [German] [ACD/IUPAC Name]
2-(Chloromethyl)pyrimido[1,2-a]benzimidazol-4(1H)-one [ACD/IUPAC Name]
2-(Chlorométhyl)pyrimido[1,2-a]benzimidazol-4(1H)-one [French] [ACD/IUPAC Name]
2-Chloromethyl-10H-benzo[4,5]imidazo[1,2-a]pyrimidin-4-one
62773-10-8 [RN]
Pyrimido[1,2-a]benzimidazol-4(1H)-one, 2-(chloromethyl)- [ACD/Index Name]
11-(chloromethyl)-1,8,10-triazatricyclo[7.4.0.0,2,7]trideca-2(7),3,5,9,11-pentaen-13-one
11-(chloromethyl)-1,8,10-triazatricyclo[7.4.0.0,2,7]trideca-2,4,6,9,11-pentaen-13-one
2-(chloromethyl)-1H-pyrimido[1,2-a]benzimidazol-4-one
2-chloro-N-spiro[1,3-benzodioxole-2,1'-cyclopentan]-5-ylacetamide
More...

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

ZINC03268193 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 485.9±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.1±3.0 kJ/mol
Flash Point: 247.7±29.3 °C
Index of Refraction: 1.744
Molar Refractivity: 61.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 58.83
ACD/KOC (pH 5.5): 642.90
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 58.92
ACD/KOC (pH 7.4): 643.80
Polar Surface Area: 47 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 61.5±7.0 dyne/cm
Molar Volume: 151.0±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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-008  (Modified Grain method)
    Subcooled liquid VP: 7.88E-007 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):  698.8
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3352 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.59E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.347E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -8.975  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.875
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2912
   Biowin2 (Non-Linear Model)     :   0.0168
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3747  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3016  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0511
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1144
 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):  0.000105 Pa (7.88E-007 mm Hg)
  Log Koa (Koawin est  ): 10.875
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0286 
       Octanol/air (Koa) model:  0.0184 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.508 
       Mackay model           :  0.696 
       Octanol/air (Koa) model:  0.596 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 214.2242 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.599 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.157500 E-17 cm3/molecule-sec
      Half-Life =     7.276 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.602 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  300.2
      Log Koc:  2.477 

 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 = 0.760 (BCF = 5.753)
       log Kow used: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  2.59E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.455E+007  hours   (1.44E+006 days)
    Half-Life from Model Lake :  3.77E+008  hours   (1.571E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  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       0.000613        1.19         1000       
   Water     25              900          1000       
   Soil      74.9            1.8e+003     1000       
   Sediment  0.0863          8.1e+003     0          
     Persistence Time: 1.36e+003 hr

Click to predict properties on the Chemicalize site


Advertisement