ChemSpider 2D Image | 2-{[(E)-(2-Chlorobenzylidene)amino]oxy}-N'-{(3Z)-1-[(4-methyl-1-piperazinyl)methyl]-2-oxo-1,2-dihydro-3H-indol-3-ylidene}acetohydrazide | C23H25ClN6O3

2-{[(E)-(2-Chlorobenzylidene)amino]oxy}-N'-{(3Z)-1-[(4-methyl-1-piperazinyl)methyl]-2-oxo-1,2-dihydro-3H-indol-3-ylidene}acetohydrazide

  • Molecular FormulaC23H25ClN6O3
  • Average mass468.936 Da
  • Monoisotopic mass468.167664 Da
  • ChemSpider ID4504386
  • Double-bond stereo - Double-bond stereo


More details:






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

2-({[(E)-(2-Chlorophenyl)methylene]amino}oxy)-N'-{(3Z)-1-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1,2-dihydro-3H-indol-3-ylidene}acetohydrazide
2-{[(E)-(2-Chlorbenzyliden)amino]oxy}-N'-{(3Z)-1-[(4-methyl-1-piperazinyl)methyl]-2-oxo-1,2-dihydro-3H-indol-3-yliden}acetohydrazid [German] [ACD/IUPAC Name]
2-{[(E)-(2-Chlorobenzylidene)amino]oxy}-N'-{(3Z)-1-[(4-methyl-1-piperazinyl)methyl]-2-oxo-1,2-dihydro-3H-indol-3-ylidene}acetohydrazide [ACD/IUPAC Name]
2-{[(E)-(2-Chlorobenzylidène)amino]oxy}-N'-{(3Z)-1-[(4-méthyl-1-pipérazinyl)méthyl]-2-oxo-1,2-dihydro-3H-indol-3-ylidène}acétohydrazide [French] [ACD/IUPAC Name]
Acetic acid, 2-[[[(1E)-(2-chlorophenyl)methylene]amino]oxy]-, 2-[(3Z)-1,2-dihydro-1-[(4-methyl-1-piperazinyl)methyl]-2-oxo-3H-indol-3-ylidene]hydrazide [ACD/Index Name]
(2-Chloro-benzylideneaminooxy)-acetic acid [1-(4-methyl-piperazin-1-ylmethyl)-2-oxo-1,2-dihydro-indol-3-ylidene]-hydrazide
2-({[(E)-(2-chlorophenyl)methylidene]amino}oxy)-N'-{(3Z)-1-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1,2-dihydro-3H-indol-3-ylidene}acetohydrazide
2-[(2-CHLOROPHENYL)METHYLIDENEAMINO]OXY-N-[[1-[(4-METHYLPIPERAZIN-1-YL)METHYL]-2-OXOINDOL-3-YLIDENE]AMINO]ACETAMIDE
2-[(E)-(2-chlorophenyl)methylideneamino]oxy-N-[(Z)-[1-[(4-methylpiperazin-1-yl)methyl]-2-oxoindol-3-ylidene]amino]acetamide
2-{[(2-Chlorobenzylidene)amino]oxy}-N'-{1-[(4-methyl-1-piperazinyl)methyl]-2-oxo-1,2-dihydro-3H-indol-3-ylidene}acetohydrazide [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0042999.P001 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.658
    Molar Refractivity: 126.9±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.37
    ACD/LogD (pH 5.5): 0.73
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.98
    ACD/LogD (pH 7.4): 2.37
    ACD/BCF (pH 7.4): 29.94
    ACD/KOC (pH 7.4): 306.09
    Polar Surface Area: 90 Å2
    Polarizability: 50.3±0.5 10-24cm3
    Surface Tension: 54.7±7.0 dyne/cm
    Molar Volume: 344.4±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) =  0.77
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  669.37  (Adapted Stein & Brown method)
        Melting Pt (deg C):  291.71  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.19E-015  (Modified Grain method)
        Subcooled liquid VP: 1.1E-012 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):  250.1
           log Kow used: 0.77 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  5071.3 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.21E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.936E-018 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.77  (KowWin est)
      Log Kaw used:  -14.044  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.814
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.1415
       Biowin2 (Non-Linear Model)     :   0.0006
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.3924  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.6353  (weeks-months)
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.4857
       Biowin6 (MITI Non-Linear Model):   0.0001
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -3.5218
     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):  1.47E-010 Pa (1.1E-012 mm Hg)
      Log Koa (Koawin est  ): 14.814
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.05E+004 
           Octanol/air (Koa) model:  160 
       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 = 235.7267 E-12 cm3/molecule-sec
          Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.544 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    :  7.503E+005
          Log Koc:  5.875 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: 0.77 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.21E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.737E+012  hours   (2.39E+011 days)
        Half-Life from Model Lake : 6.259E+013  hours   (2.608E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.87  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.78  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       0.00304         1.09         1000       
       Water     50.1            4.32e+003    1000       
       Soil      49.8            8.64e+003    1000       
       Sediment  0.105           3.89e+004    0          
         Persistence Time: 1.56e+003 hr
    
    
    
    
                        

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