ChemSpider 2D Image | 4-({[5-(1,1-Dioxido-3-oxo-1,2-thiazolidin-2-yl)-2-methylphenyl]sulfonyl}amino)benzamide | C17H17N3O6S2

4-({[5-(1,1-Dioxido-3-oxo-1,2-thiazolidin-2-yl)-2-methylphenyl]sulfonyl}amino)benzamide

  • Molecular FormulaC17H17N3O6S2
  • Average mass423.463 Da
  • Monoisotopic mass423.055878 Da
  • ChemSpider ID20528664

More details:

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

4-({[2-Méthyl-5-(3-oxo-1,1-dioxydo-1,2-thiazolidin-2-yl)phényl]sulfonyl}amino)benzamide [French] [ACD/IUPAC Name]
4-({[5-(1,1-Dioxido-3-oxo-1,2-thiazolidin-2-yl)-2-methylphenyl]sulfonyl}amino)benzamid [German] [ACD/IUPAC Name]
4-({[5-(1,1-Dioxido-3-oxo-1,2-thiazolidin-2-yl)-2-methylphenyl]sulfonyl}amino)benzamide [ACD/IUPAC Name]
Benzamide, 4-[[[5-(1,1-dioxido-3-oxo-2-isothiazolidinyl)-2-methylphenyl]sulfonyl]amino]- [ACD/Index Name]
4-({[2-methyl-5-(1,1,3-trioxo(2,4,5-trihydroisothiazol-2-yl))phenyl]sulfonyl}amino)benzamide
4-[[2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylamino]benzamide

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

Density: 1.6±0.1 g/cm3
Boiling Point: 710.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 103.9±3.0 kJ/mol
Flash Point: 383.4±35.7 °C
Index of Refraction: 1.673
Molar Refractivity: 101.6±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.15
ACD/LogD (pH 5.5): -0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 22.12
ACD/LogD (pH 7.4): -0.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.16
Polar Surface Area: 160 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 74.7±3.0 dyne/cm
Molar Volume: 271.1±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) =  0.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  692.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-016  (Modified Grain method)
    Subcooled liquid VP: 2.64E-013 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):  801.5
       log Kow used: 0.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  112.39 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.83E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.453E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.51  (KowWin est)
  Log Kaw used:  -13.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.215
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8108
   Biowin2 (Non-Linear Model)     :   0.5656
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1343  (months      )
   Biowin4 (Primary Survey Model) :   3.3737  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2826
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0116
 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):  3.52E-011 Pa (2.64E-013 mm Hg)
  Log Koa (Koawin est  ): 14.215
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.52E+004 
       Octanol/air (Koa) model:  40.3 
   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 =  63.0121 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.037 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    :  896.7
      Log Koc:  2.953 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.51 (estimated)

 Volatilization from Water:
    Henry LC:  4.83E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.494E+012  hours   (1.039E+011 days)
    Half-Life from Model Lake : 2.721E+013  hours   (1.134E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0348          4.07         1000       
   Water     48.2            1.44e+003    1000       
   Soil      51.7            2.88e+003    1000       
   Sediment  0.0966          1.3e+004     0          
     Persistence Time: 1.11e+003 hr

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