ChemSpider 2D Image | 4-Ethyl-N'-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylene]benzenesulfonohydrazide | C17H20N2O5S

4-Ethyl-N'-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylene]benzenesulfonohydrazide

  • Molecular FormulaC17H20N2O5S
  • Average mass364.416 Da
  • Monoisotopic mass364.109283 Da
  • ChemSpider ID13051658

  • Double-bond stereo - Double-bond stereo

More details:

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

4-Ethyl-N'-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylen]benzolsulfonohydrazid [German] [ACD/IUPAC Name]
4-Ethyl-N'-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylene]benzenesulfonohydrazide [ACD/IUPAC Name]
4-Éthyl-N'-[(Z)-(4-hydroxy-3,5-diméthoxyphényl)méthylène]benzènesulfonohydrazide [French] [ACD/IUPAC Name]
Benzenesulfonic acid, 4-ethyl-, 2-[(1Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylene]hydrazide [ACD/Index Name]
(Z)-4-ethyl-N'-(4-hydroxy-3,5-dimethoxybenzylidene)benzenesulfonohydrazide
[(1Z)-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-azavinyl][(4-ethylphenyl)sulfonyl]amine
4-ethyl-N'-(4-hydroxy-3,5-dimethoxybenzylidene)benzenesulfonohydrazide [ACD/IUPAC Name]
4-ethyl-N'-[(1Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylene]benzenesulfonohydrazide
4-ethyl-N'-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylidene]benzenesulfonohydrazide
725688-56-2 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 545.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.5±3.0 kJ/mol
    Flash Point: 283.5±32.9 °C
    Index of Refraction: 1.575
    Molar Refractivity: 94.7±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.27
    ACD/LogD (pH 5.5): 3.16
    ACD/BCF (pH 5.5): 148.59
    ACD/KOC (pH 5.5): 1248.01
    ACD/LogD (pH 7.4): 3.13
    ACD/BCF (pH 7.4): 139.51
    ACD/KOC (pH 7.4): 1171.77
    Polar Surface Area: 106 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 45.2±7.0 dyne/cm
    Molar Volume: 286.6±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-011  (Modified Grain method)
    Subcooled liquid VP: 2.11E-009 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):  29.24
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.784 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.86E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.149E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -11.702  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.322
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0084
   Biowin2 (Non-Linear Model)     :   0.9785
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2591  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4474  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0678
   Biowin6 (MITI Non-Linear Model):   0.0190
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3728
 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):  2.81E-007 Pa (2.11E-009 mm Hg)
  Log Koa (Koawin est  ): 14.322
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.7 
       Octanol/air (Koa) model:  51.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.8405 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.627 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.863E+004
      Log Koc:  4.768 

 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 = 1.318 (BCF = 20.82)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  4.86E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.3E+010  hours   (9.582E+008 days)
    Half-Life from Model Lake : 2.509E+011  hours   (1.045E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  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       0.000235        1.25         1000       
   Water     15              900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  0.154           8.1e+003     0          
     Persistence Time: 1.68e+003 hr

    Click to predict properties on the Chemicalize site


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