ChemSpider 2D Image | {3-[(5Z)-5-(3,4-Dimethoxybenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-2,5-dioxo-1-pyrrolidinyl}acetic acid | C18H16N2O7S2

{3-[(5Z)-5-(3,4-Dimethoxybenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-2,5-dioxo-1-pyrrolidinyl}acetic acid

  • Molecular FormulaC18H16N2O7S2
  • Average mass436.459 Da
  • Monoisotopic mass436.039886 Da
  • ChemSpider ID11814502

  • Double-bond stereo - Double-bond stereo

More details:

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

{3-[(5Z)-5-(3,4-Dimethoxybenzyliden)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-2,5-dioxo-1-pyrrolidinyl}essigsäure [German] [ACD/IUPAC Name]
{3-[(5Z)-5-(3,4-Dimethoxybenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-2,5-dioxo-1-pyrrolidinyl}acetic acid [ACD/IUPAC Name]
{3-[(5Z)-5-(3,4-Dimethoxybenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl}acetic acid
1-Pyrrolidineacetic acid, 3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylene]-4-oxo-2-thioxo-3-thiazolidinyl]-2,5-dioxo- [ACD/Index Name]
Acide {3-[(5Z)-5-(3,4-diméthoxybenzylidène)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-2,5-dioxo-1-pyrrolidinyl}acétique [French] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 716.0±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.9±3.0 kJ/mol
Flash Point: 386.8±35.7 °C
Index of Refraction: 1.713
Molar Refractivity: 106.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.55
ACD/LogD (pH 5.5): -1.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 171 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 89.7±5.0 dyne/cm
Molar Volume: 270.9±5.0 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) =  -0.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  755.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  332.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-018  (Modified Grain method)
    Subcooled liquid VP: 5.24E-015 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):  335.3
       log Kow used: -0.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.957e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.54E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.980E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.68  (KowWin est)
  Log Kaw used:  -17.839  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.159
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0864
   Biowin2 (Non-Linear Model)     :   0.9905
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4288  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9633  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2252
   Biowin6 (MITI Non-Linear Model):   0.0116
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2375
 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):  6.99E-013 Pa (5.24E-015 mm Hg)
  Log Koa (Koawin est  ): 17.159
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.29E+006 
       Octanol/air (Koa) model:  3.54E+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 = 101.2926 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.267 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    :  85.43
      Log Koc:  1.932 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.68 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.455E+016  hours   (1.44E+015 days)
    Half-Life from Model Lake : 3.769E+017  hours   (1.571E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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        2.12         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

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