ChemSpider 2D Image | N-(3,4-Dimethoxyphenyl)-4-(1,1-dioxido-3-oxo-1,2-thiazolidin-2-yl)-2,6-dimethylbenzenesulfonamide | C19H22N2O7S2

N-(3,4-Dimethoxyphenyl)-4-(1,1-dioxido-3-oxo-1,2-thiazolidin-2-yl)-2,6-dimethylbenzenesulfonamide

  • Molecular FormulaC19H22N2O7S2
  • Average mass454.517 Da
  • Monoisotopic mass454.086853 Da
  • ChemSpider ID20528259

More details:

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

Benzenesulfonamide, N-(3,4-dimethoxyphenyl)-4-(1,1-dioxido-3-oxo-2-isothiazolidinyl)-2,6-dimethyl- [ACD/Index Name]
N-(3,4-Diméthoxyphényl)-2,6-diméthyl-4-(3-oxo-1,1-dioxydo-1,2-thiazolidin-2-yl)benzènesulfonamide [French] [ACD/IUPAC Name]
N-(3,4-Dimethoxyphenyl)-4-(1,1-dioxido-3-oxo-1,2-thiazolidin-2-yl)-2,6-dimethylbenzenesulfonamide [ACD/IUPAC Name]
N-(3,4-Dimethoxyphenyl)-4-(1,1-dioxido-3-oxo-1,2-thiazolidin-2-yl)-2,6-dimethylbenzolsulfonamid [German] [ACD/IUPAC Name]
1015570-58-7 [RN]
2-(4-{[(3,4-dimethoxyphenyl)amino]sulfonyl}-3,5-dimethylphenyl)-2,4,5-trihydroisothiazole-1,1,3-trione
N-(3,4-dimethoxyphenyl)-2,6-dimethyl-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: 1.4±0.1 g/cm3
Boiling Point: 660.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.2±3.0 kJ/mol
Flash Point: 353.2±34.3 °C
Index of Refraction: 1.615
Molar Refractivity: 110.6±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.81
ACD/LogD (pH 5.5): 1.37
ACD/BCF (pH 5.5): 6.43
ACD/KOC (pH 5.5): 131.83
ACD/LogD (pH 7.4): 1.34
ACD/BCF (pH 7.4): 6.03
ACD/KOC (pH 7.4): 123.60
Polar Surface Area: 136 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 59.4±3.0 dyne/cm
Molar Volume: 316.7±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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-014  (Modified Grain method)
    Subcooled liquid VP: 6.58E-012 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):  29.69
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.85987 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.135E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -12.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.891
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9043
   Biowin2 (Non-Linear Model)     :   0.9007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9288  (months      )
   Biowin4 (Primary Survey Model) :   3.2092  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0853
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4278
 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):  8.77E-010 Pa (6.58E-012 mm Hg)
  Log Koa (Koawin est  ): 14.891
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.42E+003 
       Octanol/air (Koa) model:  191 
   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 = 220.6665 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.582 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    :  2461
      Log Koc:  3.391 

 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 = 0.808 (BCF = 6.421)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.349E+011  hours   (1.812E+010 days)
    Half-Life from Model Lake : 4.745E+012  hours   (1.977E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       0.00503         1.16         1000       
   Water     24.7            1.44e+003    1000       
   Soil      75.2            2.88e+003    1000       
   Sediment  0.0931          1.3e+004     0          
     Persistence Time: 1.73e+003 hr

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