ChemSpider 2D Image | N-(2-Methoxyphenyl)-2-[(2Z)-2-(1-{2-[(4-methylphenyl)amino]-2-oxoethyl}-2-oxo-1,2-dihydro-3H-indol-3-ylidene)hydrazino]-2-oxoacetamide | C26H23N5O5

N-(2-Methoxyphenyl)-2-[(2Z)-2-(1-{2-[(4-methylphenyl)amino]-2-oxoethyl}-2-oxo-1,2-dihydro-3H-indol-3-ylidene)hydrazino]-2-oxoacetamide

  • Molecular FormulaC26H23N5O5
  • Average mass485.491 Da
  • Monoisotopic mass485.169922 Da
  • ChemSpider ID4707366
  • Double-bond stereo - Double-bond stereo


More details:






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

Acetic acid, 2-[(2-methoxyphenyl)amino]-2-oxo-, 2-[(3Z)-1,2-dihydro-1-[2-[(4-methylphenyl)amino]-2-oxoethyl]-2-oxo-3H-indol-3-ylidene]hydrazide [ACD/Index Name]
N-(2-Methoxyphenyl)-2-[(2Z)-2-(1-{2-[(4-methylphenyl)amino]-2-oxoethyl}-2-oxo-1,2-dihydro-3H-indol-3-yliden)hydrazino]-2-oxoacetamid [German] [ACD/IUPAC Name]
N-(2-Methoxyphenyl)-2-[(2Z)-2-(1-{2-[(4-methylphenyl)amino]-2-oxoethyl}-2-oxo-1,2-dihydro-3H-indol-3-ylidene)hydrazino]-2-oxoacetamide [ACD/IUPAC Name]
N-(2-Méthoxyphényl)-2-[(2Z)-2-(1-{2-[(4-méthylphényl)amino]-2-oxoéthyl}-2-oxo-1,2-dihydro-3H-indol-3-ylidène)hydrazino]-2-oxoacétamide [French] [ACD/IUPAC Name]
304461-29-8 [RN]
AC1NVE8H
MolPort-019-777-285
N-(2-METHOXYPHENYL)-1-{N`-[(3Z)-1-{[(4-METHYLPHENYL)CARBAMOYL]METHYL}-2-OXOINDOL-3-YLIDENE]HYDRAZINECARBONYL}FORMAMIDE
N-(2-methoxyphenyl)-2-oxo-2-(2-{2-oxo-1-[2-oxo-2-(4-toluidino)ethyl]-1,2-dihydro-3H-indol-3-ylidene}hydrazino)acetamide
N'-(2-methoxyphenyl)-N-[(1-{[N-(4-methylphenyl)carbamoyl]methyl}-2-oxobenzo[d] azolidin-3-ylidene)azamethyl]ethane-1,2-diamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/09505033 [DBID]
BAS 00348497 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.659
    Molar Refractivity: 132.8±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 3.13
    ACD/LogD (pH 5.5): 2.60
    ACD/BCF (pH 5.5): 55.35
    ACD/KOC (pH 5.5): 615.09
    ACD/LogD (pH 7.4): 2.50
    ACD/BCF (pH 7.4): 44.06
    ACD/KOC (pH 7.4): 489.65
    Polar Surface Area: 129 Å2
    Polarizability: 52.6±0.5 10-24cm3
    Surface Tension: 54.7±7.0 dyne/cm
    Molar Volume: 360.0±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) =  1.75
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  840.03  (Adapted Stein & Brown method)
        Melting Pt (deg C):  349.84  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.06E-021  (Modified Grain method)
        Subcooled liquid VP: 2.6E-017 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):  28.41
           log Kow used: 1.75 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.7325 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.22E-023  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.138E-022 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.75  (KowWin est)
      Log Kaw used:  -20.881  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  22.631
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.3334
       Biowin2 (Non-Linear Model)     :   0.9991
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8307  (months      )
       Biowin4 (Primary Survey Model) :   3.7722  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0328
       Biowin6 (MITI Non-Linear Model):   0.0049
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.2600
     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):  3.47E-015 Pa (2.6E-017 mm Hg)
      Log Koa (Koawin est  ): 22.631
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  8.65E+008 
           Octanol/air (Koa) model:  1.05E+010 
       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 =  76.3537 E-12 cm3/molecule-sec
          Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.681 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    :  1.955E+004
          Log Koc:  4.291 
    
     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 = 0.647 (BCF = 4.439)
           log Kow used: 1.75 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.22E-023 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.006E+019  hours   (1.669E+018 days)
        Half-Life from Model Lake : 4.371E+020  hours   (1.821E+019 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.07  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.98  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       2.87e-005       3.36         1000       
       Water     28.9            1.44e+003    1000       
       Soil      71              2.88e+003    1000       
       Sediment  0.0884          1.3e+004     0          
         Persistence Time: 1.67e+003 hr
    
    
    
    
                        

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