ChemSpider 2D Image | N-(3,5-Dichlorophenyl)-2-oxo-2,3,4,10-tetrahydropyrimido[1,2-a]benzimidazole-4-carboxamide | C17H12Cl2N4O2

N-(3,5-Dichlorophenyl)-2-oxo-2,3,4,10-tetrahydropyrimido[1,2-a]benzimidazole-4-carboxamide

  • Molecular FormulaC17H12Cl2N4O2
  • Average mass375.209 Da
  • Monoisotopic mass374.033722 Da
  • ChemSpider ID4695227

More details:

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

N-(3,5-Dichlorophenyl)-2-oxo-2,3,4,10-tetrahydropyrimido[1,2-a]benzimidazole-4-carboxamide [ACD/IUPAC Name]
N-(3,5-Dichlorophényl)-2-oxo-2,3,4,10-tétrahydropyrimido[1,2-a]benzimidazole-4-carboxamide [French] [ACD/IUPAC Name]
N-(3,5-Dichlorphenyl)-2-oxo-2,3,4,10-tetrahydropyrimido[1,2-a]benzimidazol-4-carboxamid [German] [ACD/IUPAC Name]
pyrimido[1,2-a]benzimidazole-4-carboxamide, N-(3,5-dichlorophenyl)-1,2,3,4-tetrahydro-2-oxo-
Pyrimido[1,2-a]benzimidazole-4-carboxamide, N-(3,5-dichlorophenyl)-2,3,4,10-tetrahydro-2-oxo- [ACD/Index Name]
1008014-78-5 [RN]
2-Oxo-1,2,3,4-tetrahydro-benzo[4,5]imidazo[1,2-a]pyrimidine-4-carboxylic acid (3,5-dichloro-phenyl)-amide
N-(3,5-dichlorophenyl)(2-oxo(1,3,4,5-tetrahydropyrimidino[1,2-a]benzimidazol-4-yl))carboxamide
N-(3,5-dichlorophenyl)-2-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole-4-carboxamide
N-(3,5-dichlorophenyl)-2-oxo-4,10-dihydro-3H-pyrimido[1,2-a]benzimidazole-4-carboxamide

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

BAS 11133254 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.760
    Molar Refractivity: 94.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.41
    ACD/LogD (pH 5.5): 2.78
    ACD/BCF (pH 5.5): 75.75
    ACD/KOC (pH 5.5): 770.64
    ACD/LogD (pH 7.4): 2.78
    ACD/BCF (pH 7.4): 75.74
    ACD/KOC (pH 7.4): 770.59
    Polar Surface Area: 74 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 65.1±7.0 dyne/cm
    Molar Volume: 230.3±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) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  654.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.49E-015  (Modified Grain method)
    Subcooled liquid VP: 2.65E-012 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):  243.3
       log Kow used: 1.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8447 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.082E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -13.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.719
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1805
   Biowin2 (Non-Linear Model)     :   0.0038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7676  (months      )
   Biowin4 (Primary Survey Model) :   3.0728  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3331
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5627
 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):  3.53E-010 Pa (2.65E-012 mm Hg)
  Log Koa (Koawin est  ): 14.719
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.49E+003 
       Octanol/air (Koa) model:  129 
   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 = 255.5048 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.502 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    :  1.116E+005
      Log Koc:  5.047 

 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 = 0.429 (BCF = 2.688)
       log Kow used: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.218E+011  hours   (3.424E+010 days)
    Half-Life from Model Lake : 8.965E+012  hours   (3.736E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.00753         1            1000       
   Water     36.2            1.44e+003    1000       
   Soil      63.7            2.88e+003    1000       
   Sediment  0.0915          1.3e+004     0          
     Persistence Time: 1.35e+003 hr

    Click to predict properties on the Chemicalize site


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