ChemSpider 2D Image | Ethyl 4-{3-[(5Z)-5-(3,4-dimethoxybenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]propanoyl}-1-piperazinecarboxylate | C22H27N3O6S2

Ethyl 4-{3-[(5Z)-5-(3,4-dimethoxybenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]propanoyl}-1-piperazinecarboxylate

  • Molecular FormulaC22H27N3O6S2
  • Average mass493.596 Da
  • Monoisotopic mass493.134125 Da
  • ChemSpider ID4980927

  • Double-bond stereo - Double-bond stereo

More details:

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

1-Piperazinecarboxylic acid, 4-[3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylene]-4-oxo-2-thioxo-3-thiazolidinyl]-1-oxopropyl]-, ethyl ester [ACD/Index Name]
4-{3-[(5Z)-5-(3,4-Diméthoxybenzylidène)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]propanoyl}-1-pipérazinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-{3-[(5Z)-5-(3,4-dimethoxybenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]propanoyl}-1-piperazinecarboxylate [ACD/IUPAC Name]
Ethyl 4-{3-[(5Z)-5-(3,4-dimethoxybenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]propanoyl}piperazine-1-carboxylate
Ethyl-4-{3-[(5Z)-5-(3,4-dimethoxybenzyliden)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]propanoyl}-1-piperazincarboxylat [German] [ACD/IUPAC Name]
(Z)-ethyl 4-(3-(5-(3,4-dimethoxybenzylidene)-4-oxo-2-thioxothiazolidin-3-yl)propanoyl)piperazine-1-carboxylate
4-(3-{5-[1-(3,4-Dimethoxy-phenyl)-meth-(Z)-ylidene]-4-oxo-2-thioxo-thiazolidin-3-yl}-propionyl)-piperazine-1-carboxylic acid ethyl ester
425659-66-1 [RN]
AC1O5932
AKOS001676180
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS225335 [DBID]
AIDS-225335 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 672.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 98.8±3.0 kJ/mol
    Flash Point: 360.7±34.3 °C
    Index of Refraction: 1.650
    Molar Refractivity: 128.8±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.49
    ACD/LogD (pH 5.5): 1.85
    ACD/BCF (pH 5.5): 14.94
    ACD/KOC (pH 5.5): 241.12
    ACD/LogD (pH 7.4): 1.85
    ACD/BCF (pH 7.4): 14.94
    ACD/KOC (pH 7.4): 241.12
    Polar Surface Area: 146 Å2
    Polarizability: 51.0±0.5 10-24cm3
    Surface Tension: 69.9±5.0 dyne/cm
    Molar Volume: 353.0±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) =  0.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  684.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.7E-016  (Modified Grain method)
    Subcooled liquid VP: 4.22E-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):  172.2
       log Kow used: 0.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2697.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.91E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.396E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.77  (KowWin est)
  Log Kaw used:  -17.697  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.467
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2762
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8370  (months      )
   Biowin4 (Primary Survey Model) :   3.8943  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1032
   Biowin6 (MITI Non-Linear Model):   0.0147
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9443
 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):  5.63E-011 Pa (4.22E-013 mm Hg)
  Log Koa (Koawin est  ): 18.467
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.33E+004 
       Octanol/air (Koa) model:  7.19E+005 
   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 = 131.0616 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.979 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    :  2556
      Log Koc:  3.407 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.578E-015  L/mol-sec
  Kb Half-Life at pH 8: 8.519E+012  years  
  Kb Half-Life at pH 7: 8.519E+013  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.77 (estimated)

 Volatilization from Water:
    Henry LC:  4.91E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.649E+016  hours   (1.104E+015 days)
    Half-Life from Model Lake :  2.89E+017  hours   (1.204E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       2.56e-006       1.7          1000       
   Water     45.6            1.44e+003    1000       
   Soil      54.3            2.88e+003    1000       
   Sediment  0.0938          1.3e+004     0          
     Persistence Time: 1.24e+003 hr

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