ChemSpider 2D Image | N-(2-Fluorophenyl)-2-oxo-2,3,4,10-tetrahydropyrimido[1,2-a]benzimidazole-4-carboxamide | C17H13FN4O2

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

  • Molecular FormulaC17H13FN4O2
  • Average mass324.309 Da
  • Monoisotopic mass324.102264 Da
  • ChemSpider ID4966251

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

N-(2-Fluorophenyl)-2-oxo-2,3,4,10-tetrahydropyrimido[1,2-a]benzimidazole-4-carboxamide [ACD/IUPAC Name]
N-(2-Fluorophényl)-2-oxo-2,3,4,10-tétrahydropyrimido[1,2-a]benzimidazole-4-carboxamide [French] [ACD/IUPAC Name]
N-(2-Fluorphenyl)-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-(2-fluorophenyl)-1,2,3,4-tetrahydro-2-oxo-
Pyrimido[1,2-a]benzimidazole-4-carboxamide, N-(2-fluorophenyl)-2,3,4,10-tetrahydro-2-oxo- [ACD/Index Name]
1032070-46-4 [RN]
2-Oxo-1,2,3,4-tetrahydro-benzo[4,5]imidazo[1,2-a]pyrimidine-4-carboxylic acid (2-fluoro-phenyl)-amide
N-(2-fluorophenyl)(2-oxo(1,3,4,5-tetrahydropyrimidino[1,2-a]benzimidazol-4-yl))carboxamide
N-(2-fluorophenyl)-2-hydroxy-3,4-dihydropyrimido[1,2-a]benzimidazole-4-carboxamide
N-(2-fluorophenyl)-2-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole-4-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 13558365 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.727
    Molar Refractivity: 85.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.77
    ACD/LogD (pH 5.5): 1.14
    ACD/BCF (pH 5.5): 4.32
    ACD/KOC (pH 5.5): 99.13
    ACD/LogD (pH 7.4): 1.14
    ACD/BCF (pH 7.4): 4.32
    ACD/KOC (pH 7.4): 99.13
    Polar Surface Area: 74 Å2
    Polarizability: 33.9±0.5 10-24cm3
    Surface Tension: 59.7±7.0 dyne/cm
    Molar Volume: 214.6±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) =  -0.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.78E-014  (Modified Grain method)
    Subcooled liquid VP: 3.01E-011 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):  622.4
       log Kow used: -0.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51.675 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.93E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.649E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.19  (KowWin est)
  Log Kaw used:  -12.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.732
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2404
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8864  (months      )
   Biowin4 (Primary Survey Model) :   3.4903  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1685
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8536
 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):  4.01E-009 Pa (3.01E-011 mm Hg)
  Log Koa (Koawin est  ): 12.732
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  748 
       Octanol/air (Koa) model:  1.32 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.991 

 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    :  7.031E+004
      Log Koc:  4.847 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.93E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.599E+011  hours   (1.499E+010 days)
    Half-Life from Model Lake : 3.926E+012  hours   (1.636E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0018          1            1000       
   Water     49.2            1.44e+003    1000       
   Soil      50.7            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.16e+003 hr

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