ChemSpider 2D Image | 4-(4,4-Dimethyl-1,1-dioxido-3-oxo-1,2-thiazolidin-2-yl)-N,N-diethylbenzenesulfonamide | C15H22N2O5S2

4-(4,4-Dimethyl-1,1-dioxido-3-oxo-1,2-thiazolidin-2-yl)-N,N-diethylbenzenesulfonamide

  • Molecular FormulaC15H22N2O5S2
  • Average mass374.476 Da
  • Monoisotopic mass374.097015 Da
  • ChemSpider ID20519923

More details:

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

4-(4,4-Dimethyl-1,1-dioxido-3-oxo-1,2-thiazolidin-2-yl)-N,N-diethylbenzenesulfonamide [ACD/IUPAC Name]
4-(4,4-Dimethyl-1,1-dioxido-3-oxo-1,2-thiazolidin-2-yl)-N,N-diethylbenzolsulfonamid [German] [ACD/IUPAC Name]
4-(4,4-Diméthyl-3-oxo-1,1-dioxydo-1,2-thiazolidin-2-yl)-N,N-diéthylbenzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 4-(4,4-dimethyl-1,1-dioxido-3-oxo-2-isothiazolidinyl)-N,N-diethyl- [ACD/Index Name]
2-{4-[(diethylamino)sulfonyl]phenyl}-4,4-dimethyl-2,4,5-trihydroisothiazole-1,1,3-trione
4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N,N-diethylbenzenesulfonamide
4-(4,4-dimethyl-1,1-dioxido-3-oxo-2-isothiazolidinyl)-N,N-diethylbenzenesulfonamide
919245-61-7 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 518.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.1±3.0 kJ/mol
Flash Point: 267.4±32.9 °C
Index of Refraction: 1.561
Molar Refractivity: 91.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.30
ACD/LogD (pH 5.5): 1.14
ACD/BCF (pH 5.5): 4.32
ACD/KOC (pH 5.5): 99.19
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 4.32
ACD/KOC (pH 7.4): 99.19
Polar Surface Area: 109 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 47.7±3.0 dyne/cm
Molar Volume: 284.0±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) =  1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.27E-011  (Modified Grain method)
    Subcooled liquid VP: 3.52E-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):  236.3
       log Kow used: 1.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  451.59 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.733E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.49  (KowWin est)
  Log Kaw used:  -9.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.618
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3853
   Biowin2 (Non-Linear Model)     :   0.0174
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1595  (months      )
   Biowin4 (Primary Survey Model) :   3.1540  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1812
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2662
 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):  4.69E-007 Pa (3.52E-009 mm Hg)
  Log Koa (Koawin est  ): 10.618
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.39 
       Octanol/air (Koa) model:  0.0102 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.449 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.6062 E-12 cm3/molecule-sec
      Half-Life =     0.270 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.241 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  659.9
      Log Koc:  2.819 

 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 = 0.445 (BCF = 2.786)
       log Kow used: 1.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.225E+007  hours   (2.594E+006 days)
    Half-Life from Model Lake : 6.791E+008  hours   (2.83E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.0498          6.48         1000       
   Water     35.9            1.44e+003    1000       
   Soil      64              2.88e+003    1000       
   Sediment  0.0916          1.3e+004     0          
     Persistence Time: 1.34e+003 hr

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