ChemSpider 2D Image | N-(2-Pyrimidinyl)-2-[2-(trifluoromethyl)-1H-benzimidazol-1-yl]propanamide | C15H12F3N5O

N-(2-Pyrimidinyl)-2-[2-(trifluoromethyl)-1H-benzimidazol-1-yl]propanamide

  • Molecular FormulaC15H12F3N5O
  • Average mass335.284 Da
  • Monoisotopic mass335.099396 Da
  • ChemSpider ID3049366

More details:






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

1H-Benzimidazole-1-acetamide, α-methyl-N-2-pyrimidinyl-2-(trifluoromethyl)- [ACD/Index Name]
N-(2-Pyrimidinyl)-2-[2-(trifluormethyl)-1H-benzimidazol-1-yl]propanamid [German] [ACD/IUPAC Name]
N-(2-Pyrimidinyl)-2-[2-(trifluoromethyl)-1H-benzimidazol-1-yl]propanamide [ACD/IUPAC Name]
N-(2-Pyrimidinyl)-2-[2-(trifluorométhyl)-1H-benzimidazol-1-yl]propanamide [French] [ACD/IUPAC Name]
866131-41-1 [RN]
MFCD04125984 [MDL number]
N-(2-pyrimidinyl)-2-[2-(trifluoromethyl)-1H-1,3-benzimidazol-1-yl]propanamide
N-(pyrimidin-2-yl)-2-[2-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]propanamide

    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: 1.627
    Molar Refractivity: 81.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.17
    ACD/LogD (pH 5.5): 2.43
    ACD/BCF (pH 5.5): 41.37
    ACD/KOC (pH 5.5): 499.73
    ACD/LogD (pH 7.4): 2.43
    ACD/BCF (pH 7.4): 41.38
    ACD/KOC (pH 7.4): 499.96
    Polar Surface Area: 73 Å2
    Polarizability: 32.1±0.5 10-24cm3
    Surface Tension: 46.1±7.0 dyne/cm
    Molar Volume: 228.6±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) =  2.79
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  516.75  (Adapted Stein & Brown method)
        Melting Pt (deg C):  220.42  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.42E-011  (Modified Grain method)
        Subcooled liquid VP: 1.03E-008 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):  31.66
           log Kow used: 2.79 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  792.76 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.45E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.173E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.79  (KowWin est)
      Log Kaw used:  -9.227  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.017
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2777
       Biowin2 (Non-Linear Model)     :   0.0087
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8911  (months      )
       Biowin4 (Primary Survey Model) :   3.2950  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0993
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.6452
     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):  1.37E-006 Pa (1.03E-008 mm Hg)
      Log Koa (Koawin est  ): 12.017
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.18 
           Octanol/air (Koa) model:  0.255 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.987 
           Mackay model           :  0.994 
           Octanol/air (Koa) model:  0.953 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  10.6861 E-12 cm3/molecule-sec
          Half-Life =     1.001 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    12.011 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1426
          Log Koc:  3.154 
    
     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 = 1.446 (BCF = 27.92)
           log Kow used: 2.79 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.45E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.394E+007  hours   (3.081E+006 days)
        Half-Life from Model Lake : 8.066E+008  hours   (3.361E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:               4.25  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     4.14  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       0.00931         24           1000       
       Water     12              1.44e+003    1000       
       Soil      87.8            2.88e+003    1000       
       Sediment  0.187           1.3e+004     0          
         Persistence Time: 2.54e+003 hr
    
    
    
    
                        

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