ChemSpider 2D Image | N'-{(3Z)-1-[(Diethylamino)methyl]-2-oxo-1,2-dihydro-3H-indol-3-ylidene}-2-({(E)-[1-(4-methylphenyl)ethylidene]amino}oxy)acetohydrazide | C24H29N5O3

N'-{(3Z)-1-[(Diethylamino)methyl]-2-oxo-1,2-dihydro-3H-indol-3-ylidene}-2-({(E)-[1-(4-methylphenyl)ethylidene]amino}oxy)acetohydrazide

  • Molecular FormulaC24H29N5O3
  • Average mass435.519 Da
  • Monoisotopic mass435.227051 Da
  • ChemSpider ID7841807
  • Double-bond stereo - Double-bond stereo


More details:






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

Acetic acid, 2-[[[(1E)-1-(4-methylphenyl)ethylidene]amino]oxy]-, 2-[(3Z)-1-[(diethylamino)methyl]-1,2-dihydro-2-oxo-3H-indol-3-ylidene]hydrazide [ACD/Index Name]
N'-{(3Z)-1-[(Diethylamino)methyl]-2-oxo-1,2-dihydro-3H-indol-3-yliden}-2-({(E)-[1-(4-methylphenyl)ethyliden]amino}oxy)acetohydrazid [German] [ACD/IUPAC Name]
N'-{(3Z)-1-[(Diethylamino)methyl]-2-oxo-1,2-dihydro-3H-indol-3-ylidene}-2-({(E)-[1-(4-methylphenyl)ethylidene]amino}oxy)acetohydrazide [ACD/IUPAC Name]
N'-{(3Z)-1-[(Diéthylamino)méthyl]-2-oxo-1,2-dihydro-3H-indol-3-ylidène}-2-({(E)-[1-(4-méthylphényl)éthylidène]amino}oxy)acétohydrazide [French] [ACD/IUPAC Name]
(1-p-Tolyl-ethylideneaminooxy)-acetic acid (1-diethylaminomethyl-2-oxo-1,2-dihydro-indol-3-ylidene)-hydrazide
2-[(1E)-2-(4-methylphenyl)-1-azaprop-1-enyloxy]-N-({1-[(diethylamino)methyl]-2-oxobenzo[d]azolin-3-ylidene}azamethyl)acetamide
N`-[(3Z)-1-[(DIETHYLAMINO)METHYL]-2-OXOINDOL-3-YLIDENE]-2-{[(E)-[1-(4-METHYLPHENYL)ETHYLIDENE]AMINO]OXY}ACETOHYDRAZIDE

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.598
Molar Refractivity: 124.9±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 1.23
ACD/BCF (pH 5.5): 1.49
ACD/KOC (pH 5.5): 10.93
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 72.86
ACD/KOC (pH 7.4): 532.96
Polar Surface Area: 87 Å2
Polarizability: 49.5±0.5 10-24cm3
Surface Tension: 44.2±7.0 dyne/cm
Molar Volume: 366.4±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  634.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-014  (Modified Grain method)
    Subcooled liquid VP: 9.06E-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):  25.5
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.0965 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.528E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -9.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.145
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5998
   Biowin2 (Non-Linear Model)     :   0.1062
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8528  (months      )
   Biowin4 (Primary Survey Model) :   3.0683  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2357
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0766
 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):  1.21E-009 Pa (9.06E-012 mm Hg)
  Log Koa (Koawin est  ): 12.145
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.48E+003 
       Octanol/air (Koa) model:  0.343 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.965 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.2520 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.878 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    :  8.637E+005
      Log Koc:  5.936 

 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 = 0.975 (BCF = 9.444)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.611E+008  hours   (1.921E+007 days)
    Half-Life from Model Lake :  5.03E+009  hours   (2.096E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  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       0.0603          1.76         1000       
   Water     25.1            1.44e+003    1000       
   Soil      74.7            2.88e+003    1000       
   Sediment  0.126           1.3e+004     0          
     Persistence Time: 1.26e+003 hr




                    

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