ChemSpider 2D Image | 4-{[3-(1,1-Dioxido-1,2-thiazolidin-2-yl)phenyl]sulfamoyl}benzoate | C16H15N2O6S2

4-{[3-(1,1-Dioxido-1,2-thiazolidin-2-yl)phenyl]sulfamoyl}benzoate

  • Molecular FormulaC16H15N2O6S2
  • Average mass395.431 Da
  • Monoisotopic mass395.037689 Da
  • ChemSpider ID7414901

  • Charge - Charge

More details:

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

4-{[3-(1,1-Dioxido-1,2-thiazolidin-2-yl)phenyl]sulfamoyl}benzoat [German] [ACD/IUPAC Name]
4-{[3-(1,1-Dioxido-1,2-thiazolidin-2-yl)phenyl]sulfamoyl}benzoate [ACD/IUPAC Name]
4-{[3-(1,1-Dioxydo-1,2-thiazolidin-2-yl)phényl]sulfamoyl}benzoate [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[[3-(1,1-dioxido-2-isothiazolidinyl)phenyl]amino]sulfonyl]-, ion(1-) [ACD/Index Name]

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

ZINC07997235 [DBID]

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

Density:
Boiling Point: 644.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.9±3.0 kJ/mol
Flash Point: 343.4±34.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.38
ACD/LogD (pH 5.5): -0.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.19
ACD/LogD (pH 7.4): -1.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 140 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.16E-013  (Modified Grain method)
    Subcooled liquid VP: 1.06E-010 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):  18.12
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5458 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.097E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -12.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.932
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7357
   Biowin2 (Non-Linear Model)     :   0.4506
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4110  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2835  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0346
   Biowin6 (MITI Non-Linear Model):   0.0081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0218
 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):  1.41E-008 Pa (1.06E-010 mm Hg)
  Log Koa (Koawin est  ): 14.932
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  212 
       Octanol/air (Koa) model:  210 
   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 = 213.9970 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.600 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    :  448.5
      Log Koc:  2.652 

 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: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.555E+010  hours   (3.981E+009 days)
    Half-Life from Model Lake : 1.042E+012  hours   (4.343E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       0.0014          1.2          1000       
   Water     15.1            900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  0.158           8.1e+003     0          
     Persistence Time: 1.66e+003 hr

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