ChemSpider 2D Image | 2-(4-{[4-(2-Methoxyphenyl)-1-piperazinyl]sulfonyl}-3-methylphenyl)-4-methyl-1,2-thiazolidin-3-one 1,1-dioxide | C22H27N3O6S2

2-(4-{[4-(2-Methoxyphenyl)-1-piperazinyl]sulfonyl}-3-methylphenyl)-4-methyl-1,2-thiazolidin-3-one 1,1-dioxide

  • Molecular FormulaC22H27N3O6S2
  • Average mass493.596 Da
  • Monoisotopic mass493.134125 Da
  • ChemSpider ID20527684

More details:

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

1,1-Dioxyde de 2-(4-{[4-(2-méthoxyphényl)-1-pipérazinyl]sulfonyl}-3-méthylphényl)-4-méthyl-1,2-thiazolidin-3-one [French] [ACD/IUPAC Name]
2-(4-{[4-(2-Methoxyphenyl)-1-piperazinyl]sulfonyl}-3-methylphenyl)-4-methyl-1,2-thiazolidin-3-on-1,1-dioxid [German] [ACD/IUPAC Name]
2-(4-{[4-(2-Methoxyphenyl)-1-piperazinyl]sulfonyl}-3-methylphenyl)-4-methyl-1,2-thiazolidin-3-one 1,1-dioxide [ACD/IUPAC Name]
3-Isothiazolidinone, 2-[4-[[4-(2-methoxyphenyl)-1-piperazinyl]sulfonyl]-3-methylphenyl]-4-methyl-, 1,1-dioxide [ACD/Index Name]
2-(4-{[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl}-3-methylphenyl)-4-methyl-1,2-thiazolidin-3-one 1,1-dioxide
2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-3-methylphenyl]-4-methyl-1,1-dioxo-1,2-thiazolidin-3-one
951980-48-6 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 696.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 102.1±3.0 kJ/mol
    Flash Point: 375.3±34.3 °C
    Index of Refraction: 1.614
    Molar Refractivity: 124.8±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.54
    ACD/LogD (pH 5.5): 1.02
    ACD/BCF (pH 5.5): 2.81
    ACD/KOC (pH 5.5): 56.30
    ACD/LogD (pH 7.4): 1.40
    ACD/BCF (pH 7.4): 6.81
    ACD/KOC (pH 7.4): 136.68
    Polar Surface Area: 121 Å2
    Polarizability: 49.5±0.5 10-24cm3
    Surface Tension: 55.2±3.0 dyne/cm
    Molar Volume: 357.9±3.0 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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  673.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.82E-016  (Modified Grain method)
    Subcooled liquid VP: 8.58E-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):  7.073
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.8111 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.47E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.099E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -13.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.248
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4939
   Biowin2 (Non-Linear Model)     :   0.0324
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7206  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8562  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4350
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8203
 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):  1.14E-010 Pa (8.58E-013 mm Hg)
  Log Koa (Koawin est  ): 16.248
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.62E+004 
       Octanol/air (Koa) model:  4.35E+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 = 197.2625 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.651 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.331E+004
      Log Koc:  4.368 

 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 = 1.145 (BCF = 13.97)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.47E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.749E+012  hours   (1.562E+011 days)
    Half-Life from Model Lake : 4.089E+013  hours   (1.704E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       0.00223         1.3          1000       
   Water     14.4            4.32e+003    1000       
   Soil      85.5            8.64e+003    1000       
   Sediment  0.107           3.89e+004    0          
     Persistence Time: 4.04e+003 hr

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