ChemSpider 2D Image | 3-Methanesulfonyl-2-p-tolyl-thiazolidine | C11H15NO2S2

3-Methanesulfonyl-2-p-tolyl-thiazolidine

  • Molecular FormulaC11H15NO2S2
  • Average mass257.372 Da
  • Monoisotopic mass257.054413 Da
  • ChemSpider ID2403632

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

2-(4-Methylphenyl)-3-(methylsulfonyl)-1,3-thiazolidin [German] [ACD/IUPAC Name]
2-(4-Methylphenyl)-3-(methylsulfonyl)-1,3-thiazolidine [ACD/IUPAC Name]
2-(4-Méthylphényl)-3-(méthylsulfonyl)-1,3-thiazolidine [French] [ACD/IUPAC Name]
3-Methanesulfonyl-2-p-tolyl-thiazolidine
Thiazolidine, 2-(4-methylphenyl)-3-(methylsulfonyl)- [ACD/Index Name]
2-(4-methylphenyl)-3-(methylsulfonyl)thiazolidine
2-(4-methylphenyl)-3-(methylsulfonyl)-thiazolidine
2-(4-methylphenyl)-3-methylsulfonyl-1,3-thiazolidine
3-(Methanesulfonyl)-2-(4-methylphenyl)-1,3-thiazolidine
3-methanesulfonyl-2-(4-methylphenyl)-1,3-thiazolidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 04998965 [DBID]
IFLab1_005007 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 423.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.8±3.0 kJ/mol
    Flash Point: 209.9±31.5 °C
    Index of Refraction: 1.624
    Molar Refractivity: 68.5±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.40
    ACD/LogD (pH 5.5): 2.16
    ACD/BCF (pH 5.5): 25.69
    ACD/KOC (pH 5.5): 355.39
    ACD/LogD (pH 7.4): 2.16
    ACD/BCF (pH 7.4): 25.69
    ACD/KOC (pH 7.4): 355.39
    Polar Surface Area: 71 Å2
    Polarizability: 27.2±0.5 10-24cm3
    Surface Tension: 55.3±5.0 dyne/cm
    Molar Volume: 194.0±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) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-006  (Modified Grain method)
    Subcooled liquid VP: 3.1E-005 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):  676.8
       log Kow used: 1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2031.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.957E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -4.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.847
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6797
   Biowin2 (Non-Linear Model)     :   0.4828
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5556  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4079  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0509
   Biowin6 (MITI Non-Linear Model):   0.0335
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2039
 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):  0.00413 Pa (3.1E-005 mm Hg)
  Log Koa (Koawin est  ): 5.847
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000726 
       Octanol/air (Koa) model:  1.73E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0255 
       Mackay model           :  0.0549 
       Octanol/air (Koa) model:  1.38E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.6606 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.149 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0402 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2841
      Log Koc:  3.453 

 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 = 0.655 (BCF = 4.515)
       log Kow used: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  2E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      471.3  hours   (19.64 days)
    Half-Life from Model Lake :       5276  hours   (219.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.164           2.3          1000       
   Water     36.3            900          1000       
   Soil      63.4            1.8e+003     1000       
   Sediment  0.11            8.1e+003     0          
     Persistence Time: 716 hr

    Click to predict properties on the Chemicalize site


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