ChemSpider 2D Image | 4-Amino-2-[(5Z)-5-(2,4-dimethoxybenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-4-oxobutanoic acid | C16H16N2O6S2

4-Amino-2-[(5Z)-5-(2,4-dimethoxybenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-4-oxobutanoic acid

  • Molecular FormulaC16H16N2O6S2
  • Average mass396.438 Da
  • Monoisotopic mass396.044983 Da
  • ChemSpider ID4734304

  • Double-bond stereo - Double-bond stereo

More details:

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

3-Thiazolidineacetic acid, α-(2-amino-2-oxoethyl)-5-[(2,4-dimethoxyphenyl)methylene]-4-oxo-2-thioxo-, (5Z)- [ACD/Index Name]
4-Amino-2-[(5Z)-5-(2,4-dimethoxybenzyliden)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-4-oxobutansäure [German] [ACD/IUPAC Name]
4-Amino-2-[(5Z)-5-(2,4-dimethoxybenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-4-oxobutanoic acid [ACD/IUPAC Name]
Acide 4-amino-2-[(5Z)-5-(2,4-diméthoxybenzylidène)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-4-oxobutanoïque [French] [ACD/IUPAC Name]
(Z)-4-amino-2-(5-(2,4-dimethoxybenzylidene)-4-oxo-2-thioxothiazolidin-3-yl)-4-oxobutanoic acid
2-[5-(2,4-Dimethoxy-benzylidene)-4-oxo-2-thioxo-thiazolidin-3-yl]-succinamic acid
2-{5-[(2,4-dimethoxyphenyl)methylene]-4-oxo-2-thioxo(1,3-thiazolidin-3-yl)}-3-carbamoylpropanoic acid
612803-13-1 [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: 688.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 105.9±3.0 kJ/mol
    Flash Point: 369.9±34.3 °C
    Index of Refraction: 1.691
    Molar Refractivity: 98.7±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.03
    ACD/LogD (pH 5.5): -1.33
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.78
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 177 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 84.5±5.0 dyne/cm
    Molar Volume: 257.8±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) =  -0.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  676.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.19E-016  (Modified Grain method)
    Subcooled liquid VP: 7.27E-013 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):  229.3
       log Kow used: -0.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.6767e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.51E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.636E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.19  (KowWin est)
  Log Kaw used:  -16.513  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.323
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3156
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4630  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.2264  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3880
   Biowin6 (MITI Non-Linear Model):   0.0685
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4157
 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):  9.69E-011 Pa (7.27E-013 mm Hg)
  Log Koa (Koawin est  ): 16.323
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.09E+004 
       Octanol/air (Koa) model:  5.16E+003 
   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 = 275.4213 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.961 Min
   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    :  18.5
      Log Koc:  1.267 

 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: -0.19 (estimated)

 Volatilization from Water:
    Henry LC:  7.51E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.552E+015  hours   (6.468E+013 days)
    Half-Life from Model Lake : 1.693E+016  hours   (7.056E+014 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       2.81e-005       0.87         1000       
   Water     46              900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 978 hr

    Click to predict properties on the Chemicalize site


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