ChemSpider 2D Image | N'-[(3Z)-6-Bromo-5-methyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene]-2-(4-methoxyphenyl)acetohydrazide | C18H16BrN3O3

N'-[(3Z)-6-Bromo-5-methyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene]-2-(4-methoxyphenyl)acetohydrazide

  • Molecular FormulaC18H16BrN3O3
  • Average mass402.242 Da
  • Monoisotopic mass401.037506 Da
  • ChemSpider ID4560050

More details:






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

benzeneacetic acid, 4-methoxy-, 2-[(3E)-6-bromo-1,2-dihydro-5-methyl-2-oxo-3H-indol-3-ylidene]hydrazide
Benzeneacetic acid, 4-methoxy-, 2-[(3Z)-6-bromo-1,2-dihydro-5-methyl-2-oxo-3H-indol-3-ylidene]hydrazide [ACD/Index Name]
N'-[(3Z)-6-Brom-5-methyl-2-oxo-1,2-dihydro-3H-indol-3-yliden]-2-(4-methoxyphenyl)acetohydrazid [German] [ACD/IUPAC Name]
N'-[(3Z)-6-Bromo-5-methyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene]-2-(4-methoxyphenyl)acetohydrazide [ACD/IUPAC Name]
N'-[(3Z)-6-Bromo-5-méthyl-2-oxo-1,2-dihydro-3H-indol-3-ylidène]-2-(4-méthoxyphényl)acétohydrazide [French] [ACD/IUPAC Name]
(4-Methoxy-phenyl)-acetic acid (6-bromo-5-methyl-2-oxo-1,2-dihydro-indol-3-ylidene)-hydrazide
315672-79-8 [RN]
AC1NTLFN
AGN-PC-0LQPJ2
ARONIS021633
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40529460 [DBID]
ZINC00672316 [DBID]
ZINC04616831 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.662
    Molar Refractivity: 97.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.17
    ACD/LogD (pH 5.5): 3.72
    ACD/BCF (pH 5.5): 399.13
    ACD/KOC (pH 5.5): 2531.49
    ACD/LogD (pH 7.4): 3.70
    ACD/BCF (pH 7.4): 374.04
    ACD/KOC (pH 7.4): 2372.38
    Polar Surface Area: 80 Å2
    Polarizability: 38.6±0.5 10-24cm3
    Surface Tension: 51.3±7.0 dyne/cm
    Molar Volume: 262.8±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) =  3.03
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  580.17  (Adapted Stein & Brown method)
        Melting Pt (deg C):  250.05  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.65E-013  (Modified Grain method)
        Subcooled liquid VP: 2.42E-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):  7.614
           log Kow used: 3.03 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  849.14 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
           Vinyl/Allyl Halides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.24E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.013E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.03  (KowWin est)
      Log Kaw used:  -11.038  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.068
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6965
       Biowin2 (Non-Linear Model)     :   0.0131
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2062  (months      )
       Biowin4 (Primary Survey Model) :   3.3114  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.5752
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.5635
     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):  3.23E-008 Pa (2.42E-010 mm Hg)
      Log Koa (Koawin est  ): 14.068
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  93 
           Octanol/air (Koa) model:  28.7 
       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 = 173.4598 E-12 cm3/molecule-sec
          Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.740 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     0.912100 E-17 cm3/molecule-sec
          Half-Life =     1.256 Days (at 7E11 mol/cm3)
          Half-Life =     30.155 Hrs
       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    :  2.579E+005
          Log Koc:  5.411 
    
     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 = 1.636 (BCF = 43.22)
           log Kow used: 3.03 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.24E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.242E+009  hours   (2.184E+008 days)
        Half-Life from Model Lake : 5.719E+010  hours   (2.383E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:               5.95  percent
        Total biodegradation:        0.13  percent
        Total sludge adsorption:     5.83  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       0.00597         1.41         1000       
       Water     11.3            1.44e+003    1000       
       Soil      88.4            2.88e+003    1000       
       Sediment  0.305           1.3e+004     0          
         Persistence Time: 2.44e+003 hr
    
    
    
    
                        

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