ChemSpider 2D Image | N-(4-Methoxybenzyl)-2-[2-(trifluoromethyl)-1H-benzimidazol-1-yl]propanamide | C19H18F3N3O2

N-(4-Methoxybenzyl)-2-[2-(trifluoromethyl)-1H-benzimidazol-1-yl]propanamide

  • Molecular FormulaC19H18F3N3O2
  • Average mass377.360 Da
  • Monoisotopic mass377.135101 Da
  • ChemSpider ID2597651

More details:

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

1H-Benzimidazole-1-acetamide, N-[(4-methoxyphenyl)methyl]-α-methyl-2-(trifluoromethyl)- [ACD/Index Name]
N-(4-Methoxybenzyl)-2-[2-(trifluormethyl)-1H-benzimidazol-1-yl]propanamid [German] [ACD/IUPAC Name]
N-(4-Methoxybenzyl)-2-[2-(trifluoromethyl)-1H-benzimidazol-1-yl]propanamide [ACD/IUPAC Name]
N-(4-Méthoxybenzyl)-2-[2-(trifluorométhyl)-1H-benzimidazol-1-yl]propanamide [French] [ACD/IUPAC Name]
866144-32-3 [RN]
MFCD05668920 [MDL number]
N-(4-methoxybenzyl)-2-[2-(trifluoromethyl)-1H-1,3-benzimidazol-1-yl]propanamide
N-[(4-methoxyphenyl)methyl]-2-[2-(trifluoromethyl)-1,3-benzodiazol-1-yl]propanamide
N-[(4-methoxyphenyl)methyl]-2-[2-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]propanamide

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 536.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.3±3.0 kJ/mol
    Flash Point: 278.3±30.1 °C
    Index of Refraction: 1.568
    Molar Refractivity: 94.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.73
    ACD/LogD (pH 5.5): 3.17
    ACD/BCF (pH 5.5): 152.42
    ACD/KOC (pH 5.5): 1271.12
    ACD/LogD (pH 7.4): 3.17
    ACD/BCF (pH 7.4): 152.48
    ACD/KOC (pH 7.4): 1271.58
    Polar Surface Area: 56 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 39.0±7.0 dyne/cm
    Molar Volume: 289.1±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-011  (Modified Grain method)
    Subcooled liquid VP: 2.46E-009 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):  1.49
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2368 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.865E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -11.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.270
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3895
   Biowin2 (Non-Linear Model)     :   0.0439
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7399  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3114  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0763
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6495
 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):  3.28E-007 Pa (2.46E-009 mm Hg)
  Log Koa (Koawin est  ): 15.270
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.15 
       Octanol/air (Koa) model:  457 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.0792 E-12 cm3/molecule-sec
      Half-Life =     0.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.202 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.763E+004
      Log Koc:  4.890 

 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 = 2.413 (BCF = 258.7)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.898E+009  hours   (3.291E+008 days)
    Half-Life from Model Lake : 8.616E+010  hours   (3.59E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  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       0.000134        6.41         1000       
   Water     4.02            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  1.92            3.89e+004    0          
     Persistence Time: 8.13e+003 hr

    Click to predict properties on the Chemicalize site


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