ChemSpider 2D Image | 2-Ethoxy-4-[(E)-(4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl 4-methylbenzenesulfonate | C19H17NO5S3

2-Ethoxy-4-[(E)-(4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl 4-methylbenzenesulfonate

  • Molecular FormulaC19H17NO5S3
  • Average mass435.537 Da
  • Monoisotopic mass435.026886 Da
  • ChemSpider ID1695575

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Ethoxy-4-[(E)-(4-oxo-2-thioxo-1,3-thiazolidin-5-yliden)methyl]phenyl-4-methylbenzolsulfonat [German] [ACD/IUPAC Name]
2-Ethoxy-4-[(E)-(4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl 4-methylbenzenesulfonate [ACD/IUPAC Name]
4-Méthylbenzènesulfonate de 2-éthoxy-4-[(E)-(4-oxo-2-thioxo-1,3-thiazolidin-5-ylidène)méthyl]phényle [French] [ACD/IUPAC Name]
4-Thiazolidinone, 5-[[3-ethoxy-4-[[(4-methylphenyl)sulfonyl]oxy]phenyl]methylene]-2-thioxo-, (5E)- [ACD/Index Name]
Toluene-4-sulfonic acid 2-ethoxy-4-(4-oxo-2-thioxo-thiazolidin-5-ylidenemethyl)-phenyl ester

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

ZINC02950396 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.697
Molar Refractivity: 112.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 108.82
ACD/KOC (pH 5.5): 994.96
ACD/LogD (pH 7.4): 2.67
ACD/BCF (pH 7.4): 53.19
ACD/KOC (pH 7.4): 486.34
Polar Surface Area: 147 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 74.5±5.0 dyne/cm
Molar Volume: 292.7±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  676.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.93E-016  (Modified Grain method)
    Subcooled liquid VP: 7.04E-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):  2.33
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3152 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.88E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.704E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -12.394  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.784
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9369
   Biowin2 (Non-Linear Model)     :   0.9122
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0495  (months      )
   Biowin4 (Primary Survey Model) :   3.4334  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1067
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7207
 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):  9.39E-011 Pa (7.04E-013 mm Hg)
  Log Koa (Koawin est  ): 15.784
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.2E+004 
       Octanol/air (Koa) model:  1.49E+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 =  62.5007 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.054 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    :  1.699E+004
      Log Koc:  4.230 

 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 = 1.912 (BCF = 81.67)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  9.88E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.237E+011  hours   (5.153E+009 days)
    Half-Life from Model Lake : 1.349E+012  hours   (5.621E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       0.0476          3.13         1000       
   Water     12.2            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  0.798           1.3e+004     0          
     Persistence Time: 2e+003 hr

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