ChemSpider 2D Image | 2-Oxo-N-[3-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydropyrimido[1,2-a]benzimidazole-4-carboxamide | C18H13F3N4O2

2-Oxo-N-[3-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydropyrimido[1,2-a]benzimidazole-4-carboxamide

  • Molecular FormulaC18H13F3N4O2
  • Average mass374.317 Da
  • Monoisotopic mass374.099060 Da
  • ChemSpider ID4695111

More details:






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

2-Oxo-N-[3-(trifluormethyl)phenyl]-2,3,4,10-tetrahydropyrimido[1,2-a]benzimidazol-4-carboxamid [German] [ACD/IUPAC Name]
2-Oxo-N-[3-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydropyrimido[1,2-a]benzimidazole-4-carboxamide [ACD/IUPAC Name]
2-Oxo-N-[3-(trifluorométhyl)phényl]-2,3,4,10-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-[3-(trifluoromethyl)phenyl]-
Pyrimido[1,2-a]benzimidazole-4-carboxamide, 2,3,4,10-tetrahydro-2-oxo-N-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
(2-oxo(1,3,4,5-tetrahydropyrimidino[1,2-a]benzimidazol-4-yl))-N-[3-(trifluoromethyl)phenyl]carboxamide
1008014-71-8 [RN]
2-hydroxy-N-[3-(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 (3-trifluoromethyl-phenyl)-amide
2-oxo-N-[3-(trifluoromethyl)phenyl]-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 10853059 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    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: 2.07
    ACD/LogD (pH 5.5): 2.27
    ACD/BCF (pH 5.5): 31.26
    ACD/KOC (pH 5.5): 409.04
    ACD/LogD (pH 7.4): 2.27
    ACD/BCF (pH 7.4): 31.26
    ACD/KOC (pH 7.4): 409.04
    Polar Surface Area: 74 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) =  1.14
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  620.98  (Adapted Stein & Brown method)
        Melting Pt (deg C):  269.11  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.33E-014  (Modified Grain method)
        Subcooled liquid VP: 2.08E-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):  467.7
           log Kow used: 1.14 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.2796 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.18E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.560E-017 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.14  (KowWin est)
      Log Kaw used:  -12.050  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.190
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.0253
       Biowin2 (Non-Linear Model)     :   0.0008
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.6698  (recalcitrant)
       Biowin4 (Primary Survey Model) :   3.1303  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2825
       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):  2.77E-009 Pa (2.08E-011 mm Hg)
      Log Koa (Koawin est  ): 13.190
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.08E+003 
           Octanol/air (Koa) model:  3.8 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  0.997 
    
     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    :  3.035E+005
          Log Koc:  5.482 
    
     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 = 0.178 (BCF = 1.508)
           log Kow used: 1.14 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.18E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.196E+010  hours   (2.165E+009 days)
        Half-Life from Model Lake : 5.668E+011  hours   (2.362E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.90  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.81  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       0.0102          1            1000       
       Water     46.4            4.32e+003    1000       
       Soil      53.4            8.64e+003    1000       
       Sediment  0.104           3.89e+004    0          
         Persistence Time: 1.53e+003 hr
    
    
    
    
                        

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