ChemSpider 2D Image | 4-(1,1-Dioxido-3-oxo-1,2-thiazolidin-2-yl)-N,2-dimethyl-N-[2-(4-pyridinyl)ethyl]benzenesulfonamide | C18H21N3O5S2

4-(1,1-Dioxido-3-oxo-1,2-thiazolidin-2-yl)-N,2-dimethyl-N-[2-(4-pyridinyl)ethyl]benzenesulfonamide

  • Molecular FormulaC18H21N3O5S2
  • Average mass423.506 Da
  • Monoisotopic mass423.092255 Da
  • ChemSpider ID20528187

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,2-dimethyl-N-[2-(4-pyridinyl)ethyl]benzenesulfonamide [ACD/IUPAC Name]
4-(1,1-Dioxido-3-oxo-1,2-thiazolidin-2-yl)-N,2-dimethyl-N-[2-(4-pyridinyl)ethyl]benzolsulfonamid [German] [ACD/IUPAC Name]
4-(1,1-Dioxido-3-oxo-1,2-thiazolidin-2-yl)-N,2-dimethyl-N-[2-(pyridin-4-yl)ethyl]benzenesulfonamide
Benzenesulfonamide, 4-(1,1-dioxido-3-oxo-2-isothiazolidinyl)-N,2-dimethyl-N-[2-(4-pyridinyl)ethyl]- [ACD/Index Name]
N,2-Diméthyl-4-(3-oxo-1,1-dioxydo-1,2-thiazolidin-2-yl)-N-[2-(4-pyridinyl)éthyl]benzènesulfonamide [French] [ACD/IUPAC Name]
1015602-33-1 [RN]
2-(3-methyl-4-{[methyl(2-(4-pyridyl)ethyl)amino]sulfonyl}phenyl)-2,4,5-trihydroisothiazole-1,1,3-trione
4-(1,1-dioxido-3-oxo-2-isothiazolidinyl)-N,2-dimethyl-N-[2-(4-pyridinyl)ethyl]benzenesulfonamide
4-(1,1-dioxido-3-oxoisothiazolidin-2-yl)-N,2-dimethyl-N-(2-(pyridin-4-yl)ethyl)benzenesulfonamide
MFCD10480344
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 642.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.8±3.0 kJ/mol
Flash Point: 342.4±34.3 °C
Index of Refraction: 1.620
Molar Refractivity: 105.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.44
ACD/LogD (pH 5.5): 0.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 24.28
ACD/LogD (pH 7.4): 0.82
ACD/BCF (pH 7.4): 2.45
ACD/KOC (pH 7.4): 65.77
Polar Surface Area: 121 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 61.4±3.0 dyne/cm
Molar Volume: 299.3±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) =  1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.08E-014  (Modified Grain method)
    Subcooled liquid VP: 3.82E-011 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):  4192
       log Kow used: 1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2724.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.09E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.207E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (KowWin est)
  Log Kaw used:  -13.430  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.620
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5007
   Biowin2 (Non-Linear Model)     :   0.0296
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8994  (months      )
   Biowin4 (Primary Survey Model) :   3.0809  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4487
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0220
 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):  5.09E-009 Pa (3.82E-011 mm Hg)
  Log Koa (Koawin est  ): 14.620
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  589 
       Octanol/air (Koa) model:  102 
   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 =  39.8184 E-12 cm3/molecule-sec
      Half-Life =     0.269 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.223 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    :  9247
      Log Koc:  3.966 

 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 = 0.217 (BCF = 1.649)
       log Kow used: 1.19 (estimated)

 Volatilization from Water:
    Henry LC:  9.09E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.325E+012  hours   (5.523E+010 days)
    Half-Life from Model Lake : 1.446E+013  hours   (6.025E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.000391        6.45         1000       
   Water     40.6            1.44e+003    1000       
   Soil      59.4            2.88e+003    1000       
   Sediment  0.0912          1.3e+004     0          
     Persistence Time: 1.34e+003 hr

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