ChemSpider 2D Image | N'~1~-[(3E)-1-Methyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene]-N'~5~-[(3Z)-1-methyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene]pentanedihydrazide | C23H22N6O4

N'1-[(3E)-1-Methyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene]-N'5-[(3Z)-1-methyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene]pentanedihydrazide

  • Molecular FormulaC23H22N6O4
  • Average mass446.459 Da
  • Monoisotopic mass446.170258 Da
  • ChemSpider ID4870821
  • Double-bond stereo - Double-bond stereo


More details:






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

N'1-[(3E)-1-Methyl-2-oxo-1,2-dihydro-3H-indol-3-yliden]-N'5-[(3Z)-1-methyl-2-oxo-1,2-dihydro-3H-indol-3-yliden]pentandihydrazid [German] [ACD/IUPAC Name]
N'1-[(3E)-1-Methyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene]-N'5-[(3Z)-1-methyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene]pentanedihydrazide [ACD/IUPAC Name]
N'1-[(3E)-1-Méthyl-2-oxo-1,2-dihydro-3H-indol-3-ylidène]-N'5-[(3Z)-1-méthyl-2-oxo-1,2-dihydro-3H-indol-3-ylidène]pentanedihydrazide [French] [ACD/IUPAC Name]
Pentanedioic acid, 2-[(3E)-1,2-dihydro-1-methyl-2-oxo-3H-indol-3-ylidene]hydrazide 2-[(3Z)-1,2-dihydro-1-methyl-2-oxo-3H-indol-3-ylidene]hydrazide [ACD/Index Name]
(N'1Z,N'5E)-N'1,N'5-bis(1-methyl-2-oxoindolin-3-ylidene)glutarohydrazide
406697-61-8 [RN]
MFCD01996746
N-[(1-methyl-2-oxobenzo[d]azolidin-3-ylidene)azamethyl]-N'-[(1-methyl-2-oxobenzo[d]azolin-3-ylidene)azamethyl]pentane-1,5-diamide
N'-[(3E)-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-ylidene]-N'-[(3Z)-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-ylidene]pentanedihydrazide
N-[(Z)-(1-methyl-2-oxoindol-3-ylidene)amino]-N'-[(E)-(1-methyl-2-oxoindol-3-ylidene)amino]pentanediamide
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    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: 1.695
    Molar Refractivity: 121.5±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 1.46
    ACD/LogD (pH 5.5): 1.41
    ACD/BCF (pH 5.5): 6.97
    ACD/KOC (pH 5.5): 139.69
    ACD/LogD (pH 7.4): 1.41
    ACD/BCF (pH 7.4): 6.97
    ACD/KOC (pH 7.4): 139.67
    Polar Surface Area: 124 Å2
    Polarizability: 48.2±0.5 10-24cm3
    Surface Tension: 59.5±7.0 dyne/cm
    Molar Volume: 316.2±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) =  -0.09
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  774.05  (Adapted Stein & Brown method)
        Melting Pt (deg C):  340.61  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.29E-019  (Modified Grain method)
        Subcooled liquid VP: 1.67E-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):  92.37
           log Kow used: -0.09 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1333.9 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.35E-021  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.728E-021 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.09  (KowWin est)
      Log Kaw used:  -18.660  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  18.570
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9553
       Biowin2 (Non-Linear Model)     :   0.8861
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1041  (months      )
       Biowin4 (Primary Survey Model) :   3.6145  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1480
       Biowin6 (MITI Non-Linear Model):   0.0018
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.1443
     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):  2.23E-013 Pa (1.67E-015 mm Hg)
      Log Koa (Koawin est  ): 18.570
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.35E+007 
           Octanol/air (Koa) model:  9.12E+005 
       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 =  47.2724 E-12 cm3/molecule-sec
          Half-Life =     0.226 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.715 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    :  2.625E+006
          Log Koc:  6.419 
    
     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: -0.09 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.35E-021 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.312E+017  hours   (9.635E+015 days)
        Half-Life from Model Lake : 2.523E+018  hours   (1.051E+017 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       9.81e-005       5.43         1000       
       Water     48.9            1.44e+003    1000       
       Soil      51              2.88e+003    1000       
       Sediment  0.0958          1.3e+004     0          
         Persistence Time: 1.18e+003 hr
    
    
    
    
                        

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