ChemSpider 2D Image | 3,5-Dihydroxy-N'-{(E)-[4-(methylsulfanyl)phenyl]methylene}benzohydrazide | C15H14N2O3S

3,5-Dihydroxy-N'-{(E)-[4-(methylsulfanyl)phenyl]methylene}benzohydrazide

  • Molecular FormulaC15H14N2O3S
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5264984

  • Double-bond stereo - Double-bond stereo

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

3,5-Dihydroxy-N'-{(E)-[4-(methylsulfanyl)phenyl]methylen}benzohydrazid [German] [ACD/IUPAC Name]
3,5-Dihydroxy-N'-{(E)-[4-(methylsulfanyl)phenyl]methylene}benzohydrazide [ACD/IUPAC Name]
3,5-Dihydroxy-N'-{(E)-[4-(méthylsulfanyl)phényl]méthylène}benzohydrazide [French] [ACD/IUPAC Name]
Benzoic acid, 3,5-dihydroxy-, 2-[(1E)-[4-(methylthio)phenyl]methylene]hydrazide [ACD/Index Name]
3,5-Dihydroxy-benzoic acid (4-methylsulfanyl-benzylidene)-hydrazide
3,5-dihydroxy-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzamide
3,5-dihydroxy-N-[[4-(methylthio)benzylidene]amino]benzamide
3,5-dihydroxy-N'-[4-(methylthio)benzylidene]benzohydrazide
3,5-dihydroxy-N'-{(1E)-[4-(methylthio)phenyl]methylene}benzohydrazide
3,5-dihydroxy-N'-{(E)-[4-(methylsulfanyl)phenyl]methylidene}benzohydrazide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11377037 [DBID]
BAS 00530358 [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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-012  (Modified Grain method)
    Subcooled liquid VP: 1.36E-010 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):  386.7
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2344.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.070E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -17.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.629
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8352
   Biowin2 (Non-Linear Model)     :   0.6301
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6438  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4909  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0107
   Biowin6 (MITI Non-Linear Model):   0.0163
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2830
 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):  1.81E-008 Pa (1.36E-010 mm Hg)
  Log Koa (Koawin est  ): 19.629
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  165 
       Octanol/air (Koa) model:  1.04E+007 
   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 = 208.7808 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.615 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  6.067E+004
      Log Koc:  4.783 

 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 = 1.165 (BCF = 14.61)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.742E+015  hours   (2.809E+014 days)
    Half-Life from Model Lake : 7.355E+016  hours   (3.065E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       1.22e-008       1.23         1000       
   Water     16.9            900          1000       
   Soil      83              1.8e+003     1000       
   Sediment  0.12            8.1e+003     0          
     Persistence Time: 1.62e+003 hr

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