ChemSpider 2D Image | 2-Methyl-N-[3-oxo-2-(trifluoromethyl)-2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-2-yl]benzamide | C18H13F3N4O2

2-Methyl-N-[3-oxo-2-(trifluoromethyl)-2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-2-yl]benzamide

  • Molecular FormulaC18H13F3N4O2
  • Average mass374.317 Da
  • Monoisotopic mass374.099060 Da
  • ChemSpider ID21368194

More details:






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

2-Methyl-N-[3-oxo-2-(trifluormethyl)-2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-2-yl]benzamid [German] [ACD/IUPAC Name]
2-Methyl-N-[3-oxo-2-(trifluoromethyl)-2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-2-yl]benzamide [ACD/IUPAC Name]
2-Méthyl-N-[3-oxo-2-(trifluorométhyl)-2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-2-yl]benzamide [French] [ACD/IUPAC Name]
benzamide, N-[2,3-dihydro-3-oxo-2-(trifluoromethyl)-1H-imidazo[1,2-a]benzimidazol-2-yl]-2-methyl-
Benzamide, N-[2,9-dihydro-3-oxo-2-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-2-yl]-2-methyl- [ACD/Index Name]
2-methyl-N-[1-oxo-2-(trifluoromethyl)-4H-imidazo[1,2-a]benzimidazol-2-yl]benzamide
898920-57-5 [RN]

    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: 1.657
    Molar Refractivity: 90.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.53
    ACD/LogD (pH 5.5): 3.30
    ACD/BCF (pH 5.5): 187.39
    ACD/KOC (pH 5.5): 1468.89
    ACD/LogD (pH 7.4): 3.01
    ACD/BCF (pH 7.4): 98.10
    ACD/KOC (pH 7.4): 768.99
    Polar Surface Area: 74 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 50.9±7.0 dyne/cm
    Molar Volume: 246.3±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) =  3.74
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  618.95  (Adapted Stein & Brown method)
        Melting Pt (deg C):  268.16  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.03E-014  (Modified Grain method)
        Subcooled liquid VP: 2.35E-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):  2.838
           log Kow used: 3.74 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  3.6759 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.43E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  8.729E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.74  (KowWin est)
      Log Kaw used:  -9.654  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.394
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.1062
       Biowin2 (Non-Linear Model)     :   0.0035
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.3287  (recalcitrant)
       Biowin4 (Primary Survey Model) :   3.1138  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0790
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.0469
     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):  3.13E-009 Pa (2.35E-011 mm Hg)
      Log Koa (Koawin est  ): 13.394
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  957 
           Octanol/air (Koa) model:  6.08 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  0.998 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  27.0914 E-12 cm3/molecule-sec
          Half-Life =     0.395 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.738 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    :  1.733E+004
          Log Koc:  4.239 
    
     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 = 2.177 (BCF = 150.4)
           log Kow used: 3.74 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.43E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.086E+008  hours   (8.692E+006 days)
        Half-Life from Model Lake : 2.276E+009  hours   (9.482E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:              19.74  percent
        Total biodegradation:        0.24  percent
        Total sludge adsorption:    19.50  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       0.0518          9.48         1000       
       Water     5.83            4.32e+003    1000       
       Soil      92.9            8.64e+003    1000       
       Sediment  1.24            3.89e+004    0          
         Persistence Time: 5.39e+003 hr
    
    
    
    
                        

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