ChemSpider 2D Image | N'-[(3Z)-5-Bromo-1,7-dimethyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene]-4-methoxybenzohydrazide | C18H16BrN3O3

N'-[(3Z)-5-Bromo-1,7-dimethyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene]-4-methoxybenzohydrazide

  • Molecular FormulaC18H16BrN3O3
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5263870

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzoic acid, 4-methoxy-, 2-[(3Z)-5-bromo-1,2-dihydro-1,7-dimethyl-2-oxo-3H-indol-3-ylidene]hydrazide [ACD/Index Name]
N'-[(3Z)-5-Brom-1,7-dimethyl-2-oxo-1,2-dihydro-3H-indol-3-yliden]-4-methoxybenzohydrazid [German] [ACD/IUPAC Name]
N'-[(3Z)-5-Bromo-1,7-dimethyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene]-4-methoxybenzohydrazide [ACD/IUPAC Name]
N'-[(3Z)-5-Bromo-1,7-diméthyl-2-oxo-1,2-dihydro-3H-indol-3-ylidène]-4-méthoxybenzohydrazide [French] [ACD/IUPAC Name]
4-Methoxy-benzoic acid (5-bromo-1,7-dimethyl-2-oxo-1,2-dihydro-indol-3-ylidene)-hydrazide
N-[(5-bromo-1,7-dimethyl-2-oxobenzo[d]azolin-3-ylidene)azamethyl](4-methoxyphenyl)carboxamide

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

A0166/0007463 [DBID]

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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-012  (Modified Grain method)
    Subcooled liquid VP: 4.21E-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):  4.537
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.879 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.07E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.983E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -9.901  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.201
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8424
   Biowin2 (Non-Linear Model)     :   0.7569
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9871  (months      )
   Biowin4 (Primary Survey Model) :   3.3279  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0957
   Biowin6 (MITI Non-Linear Model):   0.0133
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6573
 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):  5.61E-008 Pa (4.21E-010 mm Hg)
  Log Koa (Koawin est  ): 13.201
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  53.4 
       Octanol/air (Koa) model:  3.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.3191 E-12 cm3/molecule-sec
      Half-Life =     0.353 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.233 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    :  2540
      Log Koc:  3.405 

 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 = 1.838 (BCF = 68.94)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.07E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.825E+008  hours   (1.594E+007 days)
    Half-Life from Model Lake : 4.173E+009  hours   (1.739E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       0.0385          8.47         1000       
   Water     10.5            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  0.548           1.3e+004     0          
     Persistence Time: 2.46e+003 hr

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