ChemSpider 2D Image | 4-(1,1-Dioxido-3-oxo-1,2-thiazolidin-2-yl)-N-(4-methoxyphenyl)benzenesulfonamide | C16H16N2O6S2

4-(1,1-Dioxido-3-oxo-1,2-thiazolidin-2-yl)-N-(4-methoxyphenyl)benzenesulfonamide

  • Molecular FormulaC16H16N2O6S2
  • Average mass396.438 Da
  • Monoisotopic mass396.044983 Da
  • ChemSpider ID20519226

More details:

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

4-(1,1-Dioxido-3-oxo-1,2-thiazolidin-2-yl)-N-(4-methoxyphenyl)benzenesulfonamide [ACD/IUPAC Name]
4-(1,1-Dioxido-3-oxo-1,2-thiazolidin-2-yl)-N-(4-methoxyphenyl)benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 4-(1,1-dioxido-3-oxo-2-isothiazolidinyl)-N-(4-methoxyphenyl)- [ACD/Index Name]
N-(4-Méthoxyphényl)-4-(3-oxo-1,1-dioxydo-1,2-thiazolidin-2-yl)benzènesulfonamide [French] [ACD/IUPAC Name]
2-(4-{[(4-methoxyphenyl)amino]sulfonyl}phenyl)-2,4,5-trihydroisothiazole-1,1,3-trione
4-(1,1-dioxido-3-oxo-2-isothiazolidinyl)-N-(4-methoxyphenyl)benzenesulfonamide
951899-58-4 [RN]
N-(4-methoxyphenyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide

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

Density: 1.5±0.1 g/cm3
Boiling Point: 609.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.5±3.0 kJ/mol
Flash Point: 322.2±34.3 °C
Index of Refraction: 1.651
Molar Refractivity: 95.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.39
ACD/LogD (pH 5.5): 0.58
ACD/BCF (pH 5.5): 1.62
ACD/KOC (pH 5.5): 49.22
ACD/LogD (pH 7.4): 0.57
ACD/BCF (pH 7.4): 1.59
ACD/KOC (pH 7.4): 48.33
Polar Surface Area: 127 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 66.9±3.0 dyne/cm
Molar Volume: 260.2±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) =  1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.35E-013  (Modified Grain method)
    Subcooled liquid VP: 1.11E-010 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):  250.4
       log Kow used: 1.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.913 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.98E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.979E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.30  (KowWin est)
  Log Kaw used:  -11.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.089
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6907
   Biowin2 (Non-Linear Model)     :   0.4080
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2650  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3529  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1664
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0689
 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):  1.48E-008 Pa (1.11E-010 mm Hg)
  Log Koa (Koawin est  ): 13.089
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  203 
       Octanol/air (Koa) model:  3.01 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.1190 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.171 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    :  1239
      Log Koc:  3.093 

 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 = 0.300 (BCF = 1.997)
       log Kow used: 1.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.98E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.929E+010  hours   (1.22E+009 days)
    Half-Life from Model Lake : 3.195E+011  hours   (1.331E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.00653         4.34         1000       
   Water     36.7            900          1000       
   Soil      63.3            1.8e+003     1000       
   Sediment  0.0844          8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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