ChemSpider 2D Image | Methyl 2-{(5E)-5-[3-methoxy-4-(2-methoxy-2-oxoethoxy)benzylidene]-2,4-dioxo-1,3-thiazolidin-3-yl}propanoate | C18H19NO8S

Methyl 2-{(5E)-5-[3-methoxy-4-(2-methoxy-2-oxoethoxy)benzylidene]-2,4-dioxo-1,3-thiazolidin-3-yl}propanoate

  • Molecular FormulaC18H19NO8S
  • Average mass409.410 Da
  • Monoisotopic mass409.083130 Da
  • ChemSpider ID4670229

  • Double-bond stereo - Double-bond stereo

More details:

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

2-{(5E)-5-[3-Méthoxy-4-(2-méthoxy-2-oxoéthoxy)benzylidène]-2,4-dioxo-1,3-thiazolidin-3-yl}propanoate de méthyle [French] [ACD/IUPAC Name]
3-Thiazolidineacetic acid, 5-[[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylene]-α-methyl-2,4-dioxo-, methyl ester, (5E)- [ACD/Index Name]
Methyl 2-{(5E)-5-[3-methoxy-4-(2-methoxy-2-oxoethoxy)benzylidene]-2,4-dioxo-1,3-thiazolidin-3-yl}propanoate [ACD/IUPAC Name]
Methyl-2-{(5E)-5-[3-methoxy-4-(2-methoxy-2-oxoethoxy)benzyliden]-2,4-dioxo-1,3-thiazolidin-3-yl}propanoat [German] [ACD/IUPAC Name]
(E)-methyl 2-(5-(3-methoxy-4-(2-methoxy-2-oxoethoxy)benzylidene)-2,4-dioxothiazolidin-3-yl)propanoate
2-[5-(3-Methoxy-4-methoxycarbonylmethoxy-benzylidene)-2,4-dioxo-thiazolidin-3-yl]-propionic acid methyl ester

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 544.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.3±3.0 kJ/mol
    Flash Point: 283.3±32.9 °C
    Index of Refraction: 1.597
    Molar Refractivity: 101.1±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.12
    ACD/LogD (pH 5.5): 1.83
    ACD/BCF (pH 5.5): 14.46
    ACD/KOC (pH 5.5): 235.50
    ACD/LogD (pH 7.4): 1.83
    ACD/BCF (pH 7.4): 14.46
    ACD/KOC (pH 7.4): 235.50
    Polar Surface Area: 134 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 56.7±3.0 dyne/cm
    Molar Volume: 296.6±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) =  1.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.67E-012  (Modified Grain method)
    Subcooled liquid VP: 6.11E-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):  115
       log Kow used: 1.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  129.13 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.53E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.251E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.60  (KowWin est)
  Log Kaw used:  -10.458  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.058
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1648
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4586  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8692  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6033
   Biowin6 (MITI Non-Linear Model):   0.2770
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7179
 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):  8.15E-008 Pa (6.11E-010 mm Hg)
  Log Koa (Koawin est  ): 12.058
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.8 
       Octanol/air (Koa) model:  0.281 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.957 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.4670 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.961 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  69.03
      Log Koc:  1.839 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.499E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.783  days   
  Kb Half-Life at pH 7:      17.832  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.532 (BCF = 3.408)
       log Kow used: 1.60 (estimated)

 Volatilization from Water:
    Henry LC:  8.53E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.389E+009  hours   (5.787E+007 days)
    Half-Life from Model Lake : 1.515E+010  hours   (6.313E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.0196          3.02         1000       
   Water     31.7            900          1000       
   Soil      68.2            1.8e+003     1000       
   Sediment  0.0851          8.1e+003     0          
     Persistence Time: 1.15e+003 hr

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