ChemSpider 2D Image | 2-(4-Methylphenoxy)-N'-[(3E)-1-(1-naphthylmethyl)-2-oxo-1,2-dihydro-3H-indol-3-ylidene]acetohydrazide | C28H23N3O3


  • Molecular FormulaC28H23N3O3
  • Average mass449.500 Da
  • Monoisotopic mass449.173950 Da
  • ChemSpider ID21351446
  • Double-bond stereo - Double-bond stereo

More details:

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

2-(4-Methylphenoxy)-N'-[(3E)-1-(1-naphthylmethyl)-2-oxo-1,2-dihydro-3H-indol-3-yliden]acetohydrazid [German] [ACD/IUPAC Name]
2-(4-Methylphenoxy)-N'-[(3E)-1-(1-naphthylmethyl)-2-oxo-1,2-dihydro-3H-indol-3-ylidene]acetohydrazide [ACD/IUPAC Name]
2-(4-Méthylphénoxy)-N'-[(3E)-1-(1-naphtylméthyl)-2-oxo-1,2-dihydro-3H-indol-3-ylidène]acétohydrazide [French] [ACD/IUPAC Name]
Acetic acid, 2-(4-methylphenoxy)-, 2-[(3E)-1,2-dihydro-1-(1-naphthalenylmethyl)-2-oxo-3H-indol-3-ylidene]hydrazide [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.652
Molar Refractivity: 131.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.66
ACD/LogD (pH 5.5): 5.15
ACD/BCF (pH 5.5): 4829.72
ACD/KOC (pH 5.5): 15084.87
ACD/LogD (pH 7.4): 5.15
ACD/BCF (pH 7.4): 4823.05
ACD/KOC (pH 7.4): 15064.05
Polar Surface Area: 71 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 49.8±7.0 dyne/cm
Molar Volume: 360.7±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) =  5.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  695.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-016  (Modified Grain method)
    Subcooled liquid VP: 2.24E-013 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):  0.07476
       log Kow used: 5.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.028064 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.353E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.04  (KowWin est)
  Log Kaw used:  -11.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.227
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9303
   Biowin2 (Non-Linear Model)     :   0.8949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0186  (months      )
   Biowin4 (Primary Survey Model) :   3.4132  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1449
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3383
 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):  2.99E-011 Pa (2.24E-013 mm Hg)
  Log Koa (Koawin est  ): 16.227
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E+005 
       Octanol/air (Koa) model:  4.14E+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 = 108.6677 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.181 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    :  1.913E+006
      Log Koc:  6.282 

 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 = 3.179 (BCF = 1512)
       log Kow used: 5.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.807E+009  hours   (3.253E+008 days)
    Half-Life from Model Lake : 8.517E+010  hours   (3.549E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              78.93  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.25  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       0.0424          2.36         1000       
   Water     8.32            1.44e+003    1000       
   Soil      63.9            2.88e+003    1000       
   Sediment  27.7            1.3e+004     0          
     Persistence Time: 2.35e+003 hr


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