ChemSpider 2D Image | N-[1-(1H-Benzimidazol-2-yl)ethyl]-3-bromobenzamide | C16H14BrN3O

N-[1-(1H-Benzimidazol-2-yl)ethyl]-3-bromobenzamide

  • Molecular FormulaC16H14BrN3O
  • Average mass344.206 Da
  • Monoisotopic mass343.032013 Da
  • ChemSpider ID3431235

More details:

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

Benzamide, N-[1-(1H-benzimidazol-2-yl)ethyl]-3-bromo- [ACD/Index Name]
N-[1-(1H-Benzimidazol-2-yl)ethyl]-3-brombenzamid [German] [ACD/IUPAC Name]
N-[1-(1H-Benzimidazol-2-yl)ethyl]-3-bromobenzamide [ACD/IUPAC Name]
N-[1-(1H-Benzimidazol-2-yl)éthyl]-3-bromobenzamide [French] [ACD/IUPAC Name]
377056-48-9 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]

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

ZINC00508154 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 577.1±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.4±3.0 kJ/mol
    Flash Point: 302.8±25.9 °C
    Index of Refraction: 1.683
    Molar Refractivity: 87.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.62
    ACD/LogD (pH 5.5): 2.94
    ACD/BCF (pH 5.5): 90.00
    ACD/KOC (pH 5.5): 756.93
    ACD/LogD (pH 7.4): 3.15
    ACD/BCF (pH 7.4): 146.76
    ACD/KOC (pH 7.4): 1234.40
    Polar Surface Area: 58 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 60.0±3.0 dyne/cm
    Molar Volume: 229.6±3.0 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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-012  (Modified Grain method)
    Subcooled liquid VP: 3.81E-010 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):  7.435
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.851 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.198E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -12.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.699
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6835
   Biowin2 (Non-Linear Model)     :   0.2961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2483  (months      )
   Biowin4 (Primary Survey Model) :   3.4030  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0379
   Biowin6 (MITI Non-Linear Model):   0.0223
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5417
 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):  5.08E-008 Pa (3.81E-010 mm Hg)
  Log Koa (Koawin est  ): 15.699
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  59.1 
       Octanol/air (Koa) model:  1.23E+003 
   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 =  99.5474 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.289 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    :  5261
      Log Koc:  3.721 

 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 = 1.965 (BCF = 92.25)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.704E+010  hours   (3.21E+009 days)
    Half-Life from Model Lake : 8.404E+011  hours   (3.502E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              12.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.98  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       0.000261        2.58         1000       
   Water     9.29            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.723           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

    Click to predict properties on the Chemicalize site


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