ChemSpider 2D Image | N'-[(E)-(3-Bromophenyl)methylene]-1-heptyl-2-hydroxy-4-oxo-1,4-dihydro-3-quinolinecarbohydrazide | C24H26BrN3O3

N'-[(E)-(3-Bromophenyl)methylene]-1-heptyl-2-hydroxy-4-oxo-1,4-dihydro-3-quinolinecarbohydrazide

  • Molecular FormulaC24H26BrN3O3
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5262114

  • Double-bond stereo - Double-bond stereo

More details:

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

3-Quinolinecarboxylic acid, 1-heptyl-1,4-dihydro-2-hydroxy-4-oxo-, 2-[(1E)-(3-bromophenyl)methylene]hydrazide [ACD/Index Name]
N'-[(E)-(3-Bromophényl)méthylène]-1-heptyl-2-hydroxy-4-oxo-1,4-dihydro-3-quinoléinecarbohydrazide [French] [ACD/IUPAC Name]
N'-[(E)-(3-Bromophenyl)methylene]-1-heptyl-2-hydroxy-4-oxo-1,4-dihydro-3-quinolinecarbohydrazide [ACD/IUPAC Name]
N'-[(E)-(3-Bromphenyl)methylen]-1-heptyl-2-hydroxy-4-oxo-1,4-dihydro-3-chinolincarbohydrazid [German] [ACD/IUPAC Name]
(E)-N'-(3-bromobenzylidene)-1-heptyl-2-hydroxy-4-oxo-1,4-dihydroquinoline-3-carbohydrazide
N'-[(E)-(3-bromophenyl)methylidene]-1-heptyl-2-hydroxy-4-oxo-1,4-dihydroquinoline-3-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) =  5.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  657.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71E-018  (Modified Grain method)
    Subcooled liquid VP: 2.14E-015 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):  0.00871
       log Kow used: 5.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.096556 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.983E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.87  (KowWin est)
  Log Kaw used:  -15.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.085
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4753
   Biowin2 (Non-Linear Model)     :   0.0052
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1737  (months      )
   Biowin4 (Primary Survey Model) :   3.0837  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0152
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4696
 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):  2.85E-013 Pa (2.14E-015 mm Hg)
  Log Koa (Koawin est  ): 21.085
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05E+007 
       Octanol/air (Koa) model:  2.99E+008 
   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 =  47.5482 E-12 cm3/molecule-sec
      Half-Life =     0.225 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.699 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  1.019E+004
      Log Koc:  4.008 

 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 = 2.982 (BCF = 958.3)
       log Kow used: 5.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.648E+013  hours   (3.603E+012 days)
    Half-Life from Model Lake : 9.434E+014  hours   (3.931E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              91.51  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.75  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       0.0208          5.22         1000       
   Water     2.98            1.44e+003    1000       
   Soil      48.3            2.88e+003    1000       
   Sediment  48.7            1.3e+004     0          
     Persistence Time: 4.43e+003 hr

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