ChemSpider 2D Image | N-Butyl-5-(1,1-dioxido-3-oxo-1,2-thiazolidin-2-yl)-N,2-dimethylbenzenesulfonamide | C15H22N2O5S2

N-Butyl-5-(1,1-dioxido-3-oxo-1,2-thiazolidin-2-yl)-N,2-dimethylbenzenesulfonamide

  • Molecular FormulaC15H22N2O5S2
  • Average mass374.476 Da
  • Monoisotopic mass374.097015 Da
  • ChemSpider ID20519855

More details:

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

Benzenesulfonamide, N-butyl-5-(1,1-dioxido-3-oxo-2-isothiazolidinyl)-N,2-dimethyl- [ACD/Index Name]
N-Butyl-5-(1,1-dioxido-3-oxo-1,2-thiazolidin-2-yl)-N,2-dimethylbenzenesulfonamide [ACD/IUPAC Name]
N-Butyl-5-(1,1-dioxido-3-oxo-1,2-thiazolidin-2-yl)-N,2-dimethylbenzolsulfonamid [German] [ACD/IUPAC Name]
N-Butyl-N,2-diméthyl-5-(3-oxo-1,1-dioxydo-1,2-thiazolidin-2-yl)benzènesulfonamide [French] [ACD/IUPAC Name]
2-{3-[(butylmethylamino)sulfonyl]-4-methylphenyl}-1-hydroxy-2,4,5-trihydroisothiazole-1,3-dione
N-butyl-5-(1,1-dioxido-3-oxo-2-isothiazolidinyl)-N,2-dimethylbenzenesulfonamide
N-butyl-N,2-dimethyl-5-(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: 1.3±0.1 g/cm3
Boiling Point: 556.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.8±3.0 kJ/mol
Flash Point: 290.1±32.9 °C
Index of Refraction: 1.574
Molar Refractivity: 91.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.26
ACD/LogD (pH 5.5): 1.18
ACD/BCF (pH 5.5): 4.62
ACD/KOC (pH 5.5): 104.14
ACD/LogD (pH 7.4): 1.18
ACD/BCF (pH 7.4): 4.62
ACD/KOC (pH 7.4): 104.14
Polar Surface Area: 109 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 52.2±3.0 dyne/cm
Molar Volume: 278.4±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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-011  (Modified Grain method)
    Subcooled liquid VP: 2.01E-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):  170
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  302.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.333E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -9.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.857
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7324
   Biowin2 (Non-Linear Model)     :   0.5280
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5951  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5080  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1473
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4609
 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):  2.68E-007 Pa (2.01E-009 mm Hg)
  Log Koa (Koawin est  ): 10.857
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.2 
       Octanol/air (Koa) model:  0.0177 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.586 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.8034 E-12 cm3/molecule-sec
      Half-Life =     0.291 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.487 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  782.1
      Log Koc:  2.893 

 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 = 0.574 (BCF = 3.747)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.454E+007  hours   (3.106E+006 days)
    Half-Life from Model Lake : 8.131E+008  hours   (3.388E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       0.0805          6.97         1000       
   Water     31.4            900          1000       
   Soil      68.5            1.8e+003     1000       
   Sediment  0.0872          8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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