ChemSpider 2D Image | N-(2-{(2Z)-2-[1-(2-Amino-2-oxoethyl)-2-oxo-1,2-dihydro-3H-indol-3-ylidene]hydrazino}-2-oxoethyl)-4-tert-butylbenzamide | C23H25N5O4

N-(2-{(2Z)-2-[1-(2-Amino-2-oxoethyl)-2-oxo-1,2-dihydro-3H-indol-3-ylidene]hydrazino}-2-oxoethyl)-4-tert-butylbenzamide

  • Molecular FormulaC23H25N5O4
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5272360

  • Double-bond stereo - Double-bond stereo

More details:

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

Acetic acid, 2-[[4-(1,1-dimethylethyl)benzoyl]amino]-, 2-[(3Z)-1-(2-amino-2-oxoethyl)-1,2-dihydro-2-oxo-3H-indol-3-ylidene]hydrazide
N-(2-{(2Z)-2-[1-(2-Amino-2-oxoethyl)-2-oxo-1,2-dihydro-3H-indol-3-yliden]hydrazino}-2-oxoethyl)-4-(2-methyl-2-propanyl)benzamid [German] [ACD/IUPAC Name]
N-(2-{(2Z)-2-[1-(2-Amino-2-oxoethyl)-2-oxo-1,2-dihydro-3H-indol-3-ylidene]hydrazino}-2-oxoethyl)-4-(2-methyl-2-propanyl)benzamide [ACD/IUPAC Name]
N-(2-{(2Z)-2-[1-(2-Amino-2-oxoéthyl)-2-oxo-1,2-dihydro-3H-indol-3-ylidène]hydrazino}-2-oxoéthyl)-4-(2-méthyl-2-propanyl)benzamide [French] [ACD/IUPAC Name]
N-(2-{(2Z)-2-[1-(2-Amino-2-oxoethyl)-2-oxo-1,2-dihydro-3H-indol-3-ylidene]hydrazino}-2-oxoethyl)-4-tert-butylbenzamide
386744-31-6 [RN]
4-tert-Butyl-N-(1-carbamoylmethyl-2-oxo-1,2-dihydro-indol-3-ylidene-hydrazinocarbonylmethyl)-benzamide
N-(2-{(2Z)-2-[1-(2-amino-2-oxoethyl)-2-oxo-1,2-dihydro-3H-indol-3-ylidene]hydrazinyl}-2-oxoethyl)-4-tert-butylbenzamide
N-[2-[(2Z)-2-[1-(2-amino-2-oxoethyl)-2-oxoindol-3-ylidene]hydrazinyl]-2-oxoethyl]-4-tert-butylbenzamide

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

ZINC02277783 [DBID]

    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) =  0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  770.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  339.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.57E-019  (Modified Grain method)
    Subcooled liquid VP: 2.06E-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):  335.9
       log Kow used: 0.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11259 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.14E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.502E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.86  (KowWin est)
  Log Kaw used:  -18.600  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.460
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9867
   Biowin2 (Non-Linear Model)     :   0.9599
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8621  (months      )
   Biowin4 (Primary Survey Model) :   3.6823  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0299
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1520
 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):  2.75E-013 Pa (2.06E-015 mm Hg)
  Log Koa (Koawin est  ): 19.460
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E+007 
       Octanol/air (Koa) model:  7.08E+006 
   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 =  38.0576 E-12 cm3/molecule-sec
      Half-Life =     0.281 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.373 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    :  6.178E+004
      Log Koc:  4.791 

 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: 0.86 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.99E+017  hours   (8.291E+015 days)
    Half-Life from Model Lake : 2.171E+018  hours   (9.045E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  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       8.44e-005       6.74         1000       
   Water     44.8            1.44e+003    1000       
   Soil      55.1            2.88e+003    1000       
   Sediment  0.0933          1.3e+004     0          
     Persistence Time: 1.26e+003 hr

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