ChemSpider 2D Image | 4-{(E)-[(2-Hydroxybenzoyl)hydrazono]methyl}phenyl (2,4-dioxo-1,3-thiazolidin-5-yl)acetate | C19H15N3O6S

4-{(E)-[(2-Hydroxybenzoyl)hydrazono]methyl}phenyl (2,4-dioxo-1,3-thiazolidin-5-yl)acetate

  • Molecular FormulaC19H15N3O6S
  • Average mass413.404 Da
  • Monoisotopic mass413.068146 Da
  • ChemSpider ID7910772
  • Double-bond stereo - Double-bond stereo


More details:






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

(2,4-Dioxo-1,3-thiazolidin-5-yl)acétate de 4-{(E)-[(2-hydroxybenzoyl)hydrazono]méthyl}phényle [French] [ACD/IUPAC Name]
4-{(E)-[(2-Hydroxybenzoyl)hydrazono]methyl}phenyl (2,4-dioxo-1,3-thiazolidin-5-yl)acetate [ACD/IUPAC Name]
4-{(E)-[(2-Hydroxybenzoyl)hydrazono]methyl}phenyl-(2,4-dioxo-1,3-thiazolidin-5-yl)acetat [German] [ACD/IUPAC Name]
5-Thiazolidineacetic acid, 2,4-dioxo-, 4-[(E)-[2-(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl ester [ACD/Index Name]
[4-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate
4-[(1E)-{[(2-hydroxyphenyl)formamido]imino}methyl]phenyl 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate
4-[(E)-{2-[(2-hydroxyphenyl)carbonyl]hydrazinylidene}methyl]phenyl (2,4-dioxo-1,3-thiazolidin-5-yl)acetate
4-{(1E)-2-[(2-hydroxyphenyl)carbonylamino]-2-azavinyl}phenyl 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate
441744-70-3 [RN]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.692
    Molar Refractivity: 105.1±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.87
    ACD/LogD (pH 5.5): 2.15
    ACD/BCF (pH 5.5): 23.50
    ACD/KOC (pH 5.5): 303.57
    ACD/LogD (pH 7.4): 0.83
    ACD/BCF (pH 7.4): 1.11
    ACD/KOC (pH 7.4): 14.36
    Polar Surface Area: 159 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 65.3±7.0 dyne/cm
    Molar Volume: 274.3±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) =  1.97
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  771.45  (Adapted Stein & Brown method)
        Melting Pt (deg C):  339.40  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.68E-020  (Modified Grain method)
        Subcooled liquid VP: 6.31E-017 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):  201.5
           log Kow used: 1.97 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  3804.4 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
           Hydrazines
           Imides
           Phenols
           Thiazolidinones
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.79E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.535E-023 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.97  (KowWin est)
      Log Kaw used:  -15.136  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.106
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8407
       Biowin2 (Non-Linear Model)     :   0.8934
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4822  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5199  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0081
       Biowin6 (MITI Non-Linear Model):   0.0070
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.4237
     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):  8.41E-015 Pa (6.31E-017 mm Hg)
      Log Koa (Koawin est  ): 17.106
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.57E+008 
           Octanol/air (Koa) model:  3.13E+004 
       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 =  59.0839 E-12 cm3/molecule-sec
          Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.172 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    :  4777
          Log Koc:  3.679 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.182E-001  L/mol-sec
      Kb Half-Life at pH 8:      67.839  days   
      Kb Half-Life at pH 7:       1.857  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.813 (BCF = 6.507)
           log Kow used: 1.97 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.79E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  6.65E+013  hours   (2.771E+012 days)
        Half-Life from Model Lake : 7.255E+014  hours   (3.023E+013 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.22  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.12  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       0.179           4.34         1000       
       Water     29.1            900          1000       
       Soil      70.7            1.8e+003     1000       
       Sediment  0.108           8.1e+003     0          
         Persistence Time: 917 hr
    
    
    
    
                        

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