ChemSpider 2D Image | 2-[(5Z)-5-(4-Hydroxy-3-methoxybenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid | C20H17NO5S2

2-[(5Z)-5-(4-Hydroxy-3-methoxybenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid

  • Molecular FormulaC20H17NO5S2
  • Average mass415.483 Da
  • Monoisotopic mass415.054810 Da
  • ChemSpider ID4501166

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(5Z)-5-(4-Hydroxy-3-methoxybenzyliden)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-3-phenylpropansäure [German] [ACD/IUPAC Name]
2-[(5Z)-5-(4-Hydroxy-3-methoxybenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid [ACD/IUPAC Name]
3-Thiazolidineacetic acid, 5-[(4-hydroxy-3-methoxyphenyl)methylene]-4-oxo-α-(phenylmethyl)-2-thioxo-, (5Z)- [ACD/Index Name]
Acide 2-[(5Z)-5-(4-hydroxy-3-méthoxybenzylidène)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-3-phénylpropanoïque [French] [ACD/IUPAC Name]
2-[(5Z)-4-keto-2-thioxo-5-vanillylidene-thiazolidin-3-yl]-3-phenyl-propionic acid
2-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
2-{5-[(4-hydroxy-3-methoxyphenyl)methylene]-4-oxo-2-thioxo(1,3-thiazolidin-3-yl)}-3-phenylpropanoic acid
306324-16-3 [RN]

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

BIM-0005243.P001 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 623.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 97.1±3.0 kJ/mol
    Flash Point: 331.1±34.3 °C
    Index of Refraction: 1.733
    Molar Refractivity: 110.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.11
    ACD/LogD (pH 5.5): 0.58
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.14
    ACD/LogD (pH 7.4): -0.97
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 144 Å2
    Polarizability: 43.7±0.5 10-24cm3
    Surface Tension: 85.6±5.0 dyne/cm
    Molar Volume: 275.1±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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  659.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-016  (Modified Grain method)
    Subcooled liquid VP: 1.12E-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):  12.25
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4828.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.43E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.159E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -16.742  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.442
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2631
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5368  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8925  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0093
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2723
 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):  1.49E-011 Pa (1.12E-013 mm Hg)
  Log Koa (Koawin est  ): 19.442
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E+005 
       Octanol/air (Koa) model:  6.79E+006 
   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 =  89.0392 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.442 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
   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    :  2085
      Log Koc:  3.319 

 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: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  4.43E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.694E+015  hours   (1.122E+014 days)
    Half-Life from Model Lake : 2.939E+016  hours   (1.225E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               3.81  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.70  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       5.85e-005       2.36         1000       
   Water     14.4            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  0.173           8.1e+003     0          
     Persistence Time: 1.71e+003 hr

    Click to predict properties on the Chemicalize site


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