ChemSpider 2D Image | 5-Bromo-N'-[(E)-(1-methyl-1H-indol-3-yl)methylene]-1-benzofuran-2-carbohydrazide | C19H14BrN3O2

5-Bromo-N'-[(E)-(1-methyl-1H-indol-3-yl)methylene]-1-benzofuran-2-carbohydrazide

  • Molecular FormulaC19H14BrN3O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5273155

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Benzofurancarboxylic acid, 5-bromo-, 2-[(1E)-(1-methyl-1H-indol-3-yl)methylene]hydrazide [ACD/Index Name]
5-Brom-N'-[(E)-(1-methyl-1H-indol-3-yl)methylen]-1-benzofuran-2-carbohydrazid [German] [ACD/IUPAC Name]
5-Bromo-N'-[(E)-(1-methyl-1H-indol-3-yl)methylene]-1-benzofuran-2-carbohydrazide [ACD/IUPAC Name]
5-Bromo-N'-[(E)-(1-méthyl-1H-indol-3-yl)méthylène]-1-benzofurane-2-carbohydrazide [French] [ACD/IUPAC Name]
347385-32-4 [RN]
5-Bromo-benzofuran-2-carboxylic acid (1-methyl-1H-indol-3-ylmethylene)-hydrazide
5-bromo-N'-[(E)-(1-methyl-1H-indol-3-yl)methylidene]-1-benzofuran-2-carbohydrazide
5-bromo-N-[(E)-(1-methylindol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide
5-BROMO-N`-[(1E)-(1-METHYL-1H-INDOL-3-YL)METHYLIDENE]-1-BENZOFURAN-2-CARBOHYDRAZIDE
5-BROMO-N`-[(1E)-(1-METHYLINDOL-3-YL)METHYLIDENE]-1-BENZOFURAN-2-CARBOHYDRAZIDE

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

    No predicted properties have been calculated for this compound.

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.35E-012  (Modified Grain method)
    Subcooled liquid VP: 7.35E-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):  0.03086
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.7297 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.51E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.660E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -11.575  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.155
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4486
   Biowin2 (Non-Linear Model)     :   0.0134
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1875  (months      )
   Biowin4 (Primary Survey Model) :   3.1225  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2353
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0693
 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):  9.8E-008 Pa (7.35E-010 mm Hg)
  Log Koa (Koawin est  ): 16.155
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  30.6 
       Octanol/air (Koa) model:  3.51E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.5760 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.618 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.323E+005
      Log Koc:  5.865 

 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 = 2.825 (BCF = 668.8)
       log Kow used: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  6.51E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.79E+010  hours   (7.459E+008 days)
    Half-Life from Model Lake : 1.953E+011  hours   (8.138E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              60.17  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.61  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       0.000541        1.24         1000       
   Water     7.56            1.44e+003    1000       
   Soil      83.5            2.88e+003    1000       
   Sediment  8.98            1.3e+004     0          
     Persistence Time: 3.1e+003 hr

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