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

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

  • Molecular FormulaC15H22N2O5S2
  • Average mass374.476 Da
  • Monoisotopic mass374.097015 Da
  • ChemSpider ID20527591

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-isobutylbenzenesulfonamide [ACD/IUPAC Name]
4-(4,4-Dimethyl-1,1-dioxido-3-oxo-1,2-thiazolidin-2-yl)-N-isobutylbenzolsulfonamid [German] [ACD/IUPAC Name]
4-(4,4-Diméthyl-3-oxo-1,1-dioxydo-1,2-thiazolidin-2-yl)-N-isobutylbenzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 4-(4,4-dimethyl-1,1-dioxido-3-oxo-2-isothiazolidinyl)-N-(2-methylpropyl)- [ACD/Index Name]
4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(2-methylpropyl)benzenesulfonamide
4-(4,4-dimethyl-1,1-dioxido-3-oxo-1,2-thiazolidin-2-yl)-N-(2-methylpropyl)benzenesulfonamide
951956-06-2 [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: 523.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.7±3.0 kJ/mol
    Flash Point: 270.3±32.9 °C
    Index of Refraction: 1.554
    Molar Refractivity: 91.6±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.27
    ACD/LogD (pH 5.5): 0.99
    ACD/BCF (pH 5.5): 3.33
    ACD/KOC (pH 5.5): 82.32
    ACD/LogD (pH 7.4): 0.99
    ACD/BCF (pH 7.4): 3.33
    ACD/KOC (pH 7.4): 82.32
    Polar Surface Area: 117 Å2
    Polarizability: 36.3±0.5 10-24cm3
    Surface Tension: 46.4±3.0 dyne/cm
    Molar Volume: 285.9±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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-011  (Modified Grain method)
    Subcooled liquid VP: 2.88E-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):  157.5
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  683.32 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.537E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -9.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.037
      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)    :  -0.2813
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4580
 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):  3.84E-007 Pa (2.88E-009 mm Hg)
  Log Koa (Koawin est  ): 11.037
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.81 
       Octanol/air (Koa) model:  0.0267 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.681 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.3041 E-12 cm3/molecule-sec
      Half-Life =     0.303 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.636 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    :  774.5
      Log Koc:  2.889 

 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 = 0.604 (BCF = 4.016)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.03E+008  hours   (4.292E+006 days)
    Half-Life from Model Lake : 1.124E+009  hours   (4.682E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       0.0365          7.27         1000       
   Water     31              1.44e+003    1000       
   Soil      68.8            2.88e+003    1000       
   Sediment  0.0904          1.3e+004     0          
     Persistence Time: 1.51e+003 hr

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