ChemSpider 2D Image | (5Z)-5-(4-Ethoxybenzylidene)-3-[3-(4-morpholinyl)-3-oxopropyl]-2-thioxo-1,3-thiazolidin-4-one | C19H22N2O4S2

(5Z)-5-(4-Ethoxybenzylidene)-3-[3-(4-morpholinyl)-3-oxopropyl]-2-thioxo-1,3-thiazolidin-4-one

  • Molecular FormulaC19H22N2O4S2
  • Average mass406.519 Da
  • Monoisotopic mass406.102112 Da
  • ChemSpider ID1130089

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-5-(4-Ethoxybenzyliden)-3-[3-(4-morpholinyl)-3-oxopropyl]-2-thioxo-1,3-thiazolidin-4-on [German] [ACD/IUPAC Name]
(5Z)-5-(4-Ethoxybenzylidene)-3-[3-(4-morpholinyl)-3-oxopropyl]-2-thioxo-1,3-thiazolidin-4-one [ACD/IUPAC Name]
(5Z)-5-(4-Éthoxybenzylidène)-3-[3-(4-morpholinyl)-3-oxopropyl]-2-thioxo-1,3-thiazolidin-4-one [French] [ACD/IUPAC Name]
(5Z)-5-(4-ethoxybenzylidene)-3-[3-(morpholin-4-yl)-3-oxopropyl]-2-thioxo-1,3-thiazolidin-4-one
4-Thiazolidinone, 5-[(4-ethoxyphenyl)methylene]-3-[3-(4-morpholinyl)-3-oxopropyl]-2-thioxo-, (5Z)- [ACD/Index Name]
(5Z)-5-[(4-ethoxyphenyl)methylidene]-3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
425653-48-1 [RN]
5-(4-Ethoxy-benzylidene)-3-(3-morpholin-4-yl-3-oxo-propyl)-2-thioxo-thiazolidin-4-one
5-(4-Ethoxybenzylidene)-3-[3-(4-morpholinyl)-3-oxopropyl]-2-thioxo-1,3-thiazolidin-4-one [ACD/IUPAC Name]
5-[(4-ethoxyphenyl)methylene]-3-(3-morpholin-4-yl-3-oxopropyl)-2-thioxo-1,3-thiazolidin-4-one

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

BIM-0049924.P001 [DBID]
ZINC01185823 [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: 616.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.4±3.0 kJ/mol
Flash Point: 326.4±34.3 °C
Index of Refraction: 1.659
Molar Refractivity: 109.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.11
ACD/LogD (pH 5.5): 1.80
ACD/BCF (pH 5.5): 13.68
ACD/KOC (pH 5.5): 226.39
ACD/LogD (pH 7.4): 1.80
ACD/BCF (pH 7.4): 13.68
ACD/KOC (pH 7.4): 226.39
Polar Surface Area: 116 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 68.2±5.0 dyne/cm
Molar Volume: 295.9±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) =  0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.75E-014  (Modified Grain method)
    Subcooled liquid VP: 3.35E-011 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):  465.7
       log Kow used: 0.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24352 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.75E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.902E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.91  (KowWin est)
  Log Kaw used:  -12.814  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.724
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7589
   Biowin2 (Non-Linear Model)     :   0.8081
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1256  (months      )
   Biowin4 (Primary Survey Model) :   3.7395  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2193
   Biowin6 (MITI Non-Linear Model):   0.0305
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3158
 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):  4.47E-009 Pa (3.35E-011 mm Hg)
  Log Koa (Koawin est  ): 13.724
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  672 
       Octanol/air (Koa) model:  13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.1232 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.884 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    :  376.3
      Log Koc:  2.575 

 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: 0.91 (estimated)

 Volatilization from Water:
    Henry LC:  3.75E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.148E+011  hours   (1.312E+010 days)
    Half-Life from Model Lake : 3.434E+012  hours   (1.431E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.00192         1.56         1000       
   Water     44.4            1.44e+003    1000       
   Soil      55.5            2.88e+003    1000       
   Sediment  0.0933          1.3e+004     0          
     Persistence Time: 1.25e+003 hr

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