ChemSpider 2D Image | (2Z)-5-Methyl-2-(phenylimino)-3-(phenylsulfonyl)-1,3-thiazolidin-4-one | C16H14N2O3S2

(2Z)-5-Methyl-2-(phenylimino)-3-(phenylsulfonyl)-1,3-thiazolidin-4-one

  • Molecular FormulaC16H14N2O3S2
  • Average mass346.424 Da
  • Monoisotopic mass346.044586 Da
  • ChemSpider ID2670748

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-5-Methyl-2-(phenylimino)-3-(phenylsulfonyl)-1,3-thiazolidin-4-on [German] [ACD/IUPAC Name]
(2Z)-5-Methyl-2-(phenylimino)-3-(phenylsulfonyl)-1,3-thiazolidin-4-one [ACD/IUPAC Name]
(2Z)-5-Méthyl-2-(phénylimino)-3-(phénylsulfonyl)-1,3-thiazolidin-4-one [French] [ACD/IUPAC Name]
4-Thiazolidinone, 5-methyl-2-(phenylimino)-3-(phenylsulfonyl)-, (2Z)- [ACD/Index Name]
(2Z)-3-(benzenesulfonyl)-5-methyl-2-(phenylimino)-1,3-thiazolidin-4-one
(Z)-5-methyl-2-(phenylimino)-3-(phenylsulfonyl)thiazolidin-4-one
1164526-70-8 [RN]
5-methyl-2-(phenylazamethylene)-3-(phenylsulfonyl)-1,3-thiazolidin-4-one
MFCD02656300

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

MLS000409326 [DBID]
SMR000247625 [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: 504.2±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.4±3.0 kJ/mol
    Flash Point: 258.8±25.4 °C
    Index of Refraction: 1.670
    Molar Refractivity: 93.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.20
    ACD/LogD (pH 5.5): 2.61
    ACD/BCF (pH 5.5): 56.23
    ACD/KOC (pH 5.5): 622.66
    ACD/LogD (pH 7.4): 2.61
    ACD/BCF (pH 7.4): 56.23
    ACD/KOC (pH 7.4): 622.66
    Polar Surface Area: 100 Å2
    Polarizability: 37.2±0.5 10-24cm3
    Surface Tension: 56.9±7.0 dyne/cm
    Molar Volume: 251.4±7.0 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) =  1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.92E-011  (Modified Grain method)
    Subcooled liquid VP: 7.73E-009 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):  319.4
       log Kow used: 1.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.433 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.448E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (KowWin est)
  Log Kaw used:  -11.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.549
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8388
   Biowin2 (Non-Linear Model)     :   0.8439
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4776  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3577  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2234
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2780
 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):  1.03E-006 Pa (7.73E-009 mm Hg)
  Log Koa (Koawin est  ): 12.549
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.91 
       Octanol/air (Koa) model:  0.869 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.0496 E-12 cm3/molecule-sec
      Half-Life =     0.395 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.745 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.324E+004
      Log Koc:  4.636 

 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 = 0.480 (BCF = 3.023)
       log Kow used: 1.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.657E+009  hours   (1.94E+008 days)
    Half-Life from Model Lake :  5.08E+010  hours   (2.117E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       0.00045         9.49         1000       
   Water     32.3            900          1000       
   Soil      67.6            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.2e+003 hr

    Click to predict properties on the Chemicalize site


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