ChemSpider 2D Image | N-(2-{(2Z)-2-[1-(3-Cyanopropyl)-2-oxo-1,2-dihydro-3H-indol-3-ylidene]hydrazino}-2-oxoethyl)-2-phenoxyacetamide | C22H21N5O4

N-(2-{(2Z)-2-[1-(3-Cyanopropyl)-2-oxo-1,2-dihydro-3H-indol-3-ylidene]hydrazino}-2-oxoethyl)-2-phenoxyacetamide

  • Molecular FormulaC22H21N5O4
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5277177

  • Double-bond stereo - Double-bond stereo

More details:

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

N-(2-{(2Z)-2-[1-(3-Cyanopropyl)-2-oxo-1,2-dihydro-3H-indol-3-ylidene]hydrazino}-2-oxoethyl)-2-phenoxyacetamide [ACD/IUPAC Name]
N-(2-{(2Z)-2-[1-(3-Cyanopropyl)-2-oxo-1,2-dihydro-3H-indol-3-ylidène]hydrazino}-2-oxoéthyl)-2-phénoxyacétamide [French] [ACD/IUPAC Name]
N-(2-{(2Z)-2-[1-(3-Cyanpropyl)-2-oxo-1,2-dihydro-3H-indol-3-yliden]hydrazino}-2-oxoethyl)-2-phenoxyacetamid [German] [ACD/IUPAC Name]
489440-56-4 [RN]
N-(2-{(2Z)-2-[1-(3-cyanopropyl)-2-oxo-1,2-dihydro-3H-indol-3-ylidene]hydrazinyl}-2-oxoethyl)-2-phenoxyacetamide (non-preferred name)
N-[(Z)-[1-(3-cyanopropyl)-2-oxoindol-3-ylidene]amino]-2-[(2-phenoxyacetyl)amino]acetamide

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

    No predicted properties have been calculated for this compound.

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  729.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  319.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-017  (Modified Grain method)
    Subcooled liquid VP: 2.7E-014 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):  270.3
       log Kow used: 0.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10063 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.87E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.634E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.78  (KowWin est)
  Log Kaw used:  -17.441  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.221
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5352
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0453  (months      )
   Biowin4 (Primary Survey Model) :   3.6703  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3055
   Biowin6 (MITI Non-Linear Model):   0.0463
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6324
 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):  3.6E-012 Pa (2.7E-014 mm Hg)
  Log Koa (Koawin est  ): 18.221
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.33E+005 
       Octanol/air (Koa) model:  4.08E+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 =  59.6111 E-12 cm3/molecule-sec
      Half-Life =     0.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.153 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    :  4.337E+004
      Log Koc:  4.637 

 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: 0.78 (estimated)

 Volatilization from Water:
    Henry LC:  8.87E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.352E+016  hours   (5.633E+014 days)
    Half-Life from Model Lake : 1.475E+017  hours   (6.145E+015 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       8.26e-005       4.31         1000       
   Water     45.5            1.44e+003    1000       
   Soil      54.4            2.88e+003    1000       
   Sediment  0.0938          1.3e+004     0          
     Persistence Time: 1.24e+003 hr

    Click to predict properties on the Chemicalize site


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