ChemSpider 2D Image | 4-Methoxy-N-{2-oxo-2-[2-(2-oxo-2H-indol-3-yl)hydrazino]ethyl}benzamide | C18H16N4O4

4-Methoxy-N-{2-oxo-2-[2-(2-oxo-2H-indol-3-yl)hydrazino]ethyl}benzamide

  • Molecular FormulaC18H16N4O4
  • Average mass352.344 Da
  • Monoisotopic mass352.117157 Da
  • ChemSpider ID4745557

More details:






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

4-Methoxy-N-{2-oxo-2-[(2E)-2-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)hydrazino]ethyl}benzamide (non-preferred name)
4-Methoxy-N-{2-oxo-2-[(2Z)-2-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)hydrazino]ethyl}benzamide (non-preferred name)
4-Methoxy-N-{2-oxo-2-[2-(2-oxo-2H-indol-3-yl)hydrazino]ethyl}benzamid [German] [ACD/IUPAC Name]
4-Methoxy-N-{2-oxo-2-[2-(2-oxo-2H-indol-3-yl)hydrazino]ethyl}benzamide [ACD/IUPAC Name]
4-Méthoxy-N-{2-oxo-2-[2-(2-oxo-2H-indol-3-yl)hydrazino]éthyl}benzamide [French] [ACD/IUPAC Name]
364051-68-3 [RN]
4-METHOXY-N-({N`-[(3Z)-2-OXO-1H-INDOL-3-YLIDENE]HYDRAZINECARBONYL}METHYL)BENZAMIDE
4-METHOXY-N-[2-OXO-2-[(2E)-2-(2-OXO-1H-INDOL-3-YLIDENE)HYDRAZINYL]ETHYL]BENZAMIDE
4-methoxy-N-[2-oxo-2-[2-(2-oxoindol-3-yl)hydrazinyl]ethyl]benzamide
4-methoxy-N-{2-oxo-2-[(2Z)-2-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)hydrazinyl]ethyl}benzamide (non-preferred name)

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

ZINC01248733 [DBID]
ZINC01248734 [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: 1.664
    Molar Refractivity: 93.8±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.21
    ACD/LogD (pH 5.5): 0.26
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 32.90
    ACD/LogD (pH 7.4): 0.26
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 32.90
    Polar Surface Area: 109 Å2
    Polarizability: 37.2±0.5 10-24cm3
    Surface Tension: 56.1±7.0 dyne/cm
    Molar Volume: 253.1±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) =  0.76
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  640.78  (Adapted Stein & Brown method)
        Melting Pt (deg C):  278.36  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1E-014  (Modified Grain method)
        Subcooled liquid VP: 6.27E-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):  1355
           log Kow used: 0.76 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  89840 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.17E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.422E-018 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.76  (KowWin est)
      Log Kaw used:  -15.320  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.080
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9219
       Biowin2 (Non-Linear Model)     :   0.9500
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3082  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6219  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2798
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.2832
     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):  8.36E-010 Pa (6.27E-012 mm Hg)
      Log Koa (Koawin est  ): 16.080
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.59E+003 
           Octanol/air (Koa) model:  2.95E+003 
       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 = 191.6545 E-12 cm3/molecule-sec
          Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.670 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
          Half-Life =     1.163 Days (at 7E11 mol/cm3)
          Half-Life =     27.923 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    :  2.568E+004
          Log Koc:  4.410 
    
     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: 0.76 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.17E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 9.393E+013  hours   (3.914E+012 days)
        Half-Life from Model Lake : 1.025E+015  hours   (4.27E+013 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       4.38e-005       1.28         1000       
       Water     42.9            900          1000       
       Soil      57.1            1.8e+003     1000       
       Sediment  0.087           8.1e+003     0          
         Persistence Time: 1.02e+003 hr
    
    
    
    
                        

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