ChemSpider 2D Image | (2-Ethoxy-6-{(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl}phenoxy)acetic acid | C18H19NO8S

(2-Ethoxy-6-{(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl}phenoxy)acetic acid

  • Molecular FormulaC18H19NO8S
  • Average mass409.410 Da
  • Monoisotopic mass409.083130 Da
  • ChemSpider ID4853717
  • Double-bond stereo - Double-bond stereo


More details:






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

(2-Ethoxy-6-{(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-yliden]methyl}phenoxy)essigsäure [German] [ACD/IUPAC Name]
(2-Ethoxy-6-{(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl}phenoxy)acetic acid [ACD/IUPAC Name]
3-Thiazolidineacetic acid, 5-[[2-(carboxymethoxy)-3-ethoxyphenyl]methylene]-2,4-dioxo-, α-ethyl ester, (5Z)- [ACD/Index Name]
Acide (2-éthoxy-6-{(Z)-[3-(2-éthoxy-2-oxoéthyl)-2,4-dioxo-1,3-thiazolidin-5-ylidène]méthyl}phénoxy)acétique [French] [ACD/IUPAC Name]
(Z)-2-(2-ethoxy-6-((3-(2-ethoxy-2-oxoethyl)-2,4-dioxothiazolidin-5-ylidene)methyl)phenoxy)acetic acid
[2-Ethoxy-6-(3-ethoxycarbonylmethyl-2,4-dioxo-thiazolidin-5-ylidenemethyl)-phenoxy]-acetic acid
2-[2-ethoxy-6-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
767319-10-8 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 582.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 91.6±3.0 kJ/mol
    Flash Point: 306.3±32.9 °C
    Index of Refraction: 1.614
    Molar Refractivity: 101.0±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 2.83
    ACD/LogD (pH 5.5): -0.39
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.14
    ACD/LogD (pH 7.4): -1.62
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 145 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 61.9±3.0 dyne/cm
    Molar Volume: 289.7±3.0 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) =  1.88
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  633.07  (Adapted Stein & Brown method)
        Melting Pt (deg C):  274.76  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.77E-014  (Modified Grain method)
        Subcooled liquid VP: 1E-011 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):  66.53
           log Kow used: 1.88 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  188.82 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters-acid
           Imides-acid
           Thiazolidinones-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.54E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.433E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.88  (KowWin est)
      Log Kaw used:  -12.839  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.719
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0633
       Biowin2 (Non-Linear Model)     :   0.9984
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6830  (weeks-months)
       Biowin4 (Primary Survey Model) :   4.0258  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6388
       Biowin6 (MITI Non-Linear Model):   0.2846
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  1.1357
     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):  1.33E-009 Pa (1E-011 mm Hg)
      Log Koa (Koawin est  ): 14.719
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.25E+003 
           Octanol/air (Koa) model:  129 
       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 =  73.6182 E-12 cm3/molecule-sec
          Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.743 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
          Half-Life =     0.546 Days (at 7E11 mol/cm3)
          Half-Life =     13.097 Hrs
       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    :  26.55
          Log Koc:  1.424 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  5.741E-001  L/mol-sec
      Kb Half-Life at pH 8:      13.973  days   
      Kb Half-Life at pH 7:     139.728  days   
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: 1.88 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.54E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.346E+011  hours   (1.394E+010 days)
        Half-Life from Model Lake : 3.651E+012  hours   (1.521E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.15  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     2.05  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       0.00585         2.75         1000       
       Water     25.6            900          1000       
       Soil      74.3            1.8e+003     1000       
       Sediment  0.0866          8.1e+003     0          
         Persistence Time: 1.33e+003 hr
    
    
    
    
                        

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