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ChemSpider 2D Image | 2-Oxo-N-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole-4-carboxamide | C18H13F3N4O2

2-Oxo-N-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole-4-carboxamide

  • Molecular FormulaC18H13F3N4O2
  • Average mass374.317 Da
  • Monoisotopic mass374.099060 Da
  • ChemSpider ID11991749

More details:

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

2-Oxo-N-[2-(trifluormethyl)phenyl]-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-4-carboxamid [German] [ACD/IUPAC Name]
2-Oxo-N-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole-4-carboxamide [ACD/IUPAC Name]
2-Oxo-N-[2-(trifluorométhyl)phényl]-1,2,3,4-tétrahydropyrimido[1,2-a]benzimidazole-4-carboxamide [French] [ACD/IUPAC Name]
Pyrimido[1,2-a]benzimidazole-4-carboxamide, 1,2,3,4-tetrahydro-2-oxo-N-[2-(trifluoromethyl)phenyl]- [ACD/Index Name]
(2-oxo(1,3,4,5-tetrahydropyrimidino[1,2-a]benzimidazol-4-yl))-N-[2-(trifluoromethyl)phenyl]carboxamide
1025705-35-4 [RN]
2-Hydroxy-3,4-dihydro-benzo[4,5]imidazo[1,2-a]pyrimidine-4-carboxylic acid (2-trifluoromethyl-phenyl)-amide
2-hydroxy-N-[2-(trifluoromethyl)phenyl]-3,4-dihydropyrimido[1,2-a]benzimidazole-4-carboxamide
2-Oxo-1,2,3,4-tetrahydro-benzo[4,5]imidazo[1,2-a]pyrimidine-4-carboxylic acid (2-trifluoromethyl-phenyl)-amide
2-oxo-N-[2-(trifluoromethyl)phenyl]-4,10-dihydro-3H-pyrimido[1,2-a]benzimidazole-4-carboxamide

    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: 1.670
    Molar Refractivity: 90.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.54
    ACD/LogD (pH 5.5): 2.26
    ACD/BCF (pH 5.5): 30.35
    ACD/KOC (pH 5.5): 398.58
    ACD/LogD (pH 7.4): 2.26
    ACD/BCF (pH 7.4): 30.85
    ACD/KOC (pH 7.4): 405.12
    Polar Surface Area: 76 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 52.3±7.0 dyne/cm
    Molar Volume: 241.8±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  631.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-014  (Modified Grain method)
    Subcooled liquid VP: 1.09E-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):  29.32
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3575 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.56E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.292E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -12.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.279
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4692
   Biowin2 (Non-Linear Model)     :   0.0695
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7506  (months      )
   Biowin4 (Primary Survey Model) :   3.4441  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0018
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1437
 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):  1.45E-009 Pa (1.09E-011 mm Hg)
  Log Koa (Koawin est  ): 15.279
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06E+003 
       Octanol/air (Koa) model:  467 
   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 = 210.9022 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.609 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    :  1.223E+004
      Log Koc:  4.087 

 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 = 1.263 (BCF = 18.32)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  4.56E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.484E+011  hours   (1.035E+010 days)
    Half-Life from Model Lake :  2.71E+012  hours   (1.129E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       0.00369         1.22         1000       
   Water     14.6            1.44e+003    1000       
   Soil      85.2            2.88e+003    1000       
   Sediment  0.138           1.3e+004     0          
     Persistence Time: 2.26e+003 hr

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