ChemSpider 2D Image | N-[3-({[4-(1,1-Dioxido-3-oxo-1,2-thiazolidin-2-yl)phenyl]sulfonyl}amino)phenyl]acetamide | C17H17N3O6S2

N-[3-({[4-(1,1-Dioxido-3-oxo-1,2-thiazolidin-2-yl)phenyl]sulfonyl}amino)phenyl]acetamide

  • Molecular FormulaC17H17N3O6S2
  • Average mass423.463 Da
  • Monoisotopic mass423.055878 Da
  • ChemSpider ID20519242

More details:

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

Acetamide, N-[3-[[[4-(1,1-dioxido-3-oxo-2-isothiazolidinyl)phenyl]sulfonyl]amino]phenyl]- [ACD/Index Name]
N-[3-({[4-(1,1-Dioxido-3-oxo-1,2-thiazolidin-2-yl)phenyl]sulfonyl}amino)phenyl]acetamid [German] [ACD/IUPAC Name]
N-[3-({[4-(1,1-Dioxido-3-oxo-1,2-thiazolidin-2-yl)phenyl]sulfonyl}amino)phenyl]acetamide [ACD/IUPAC Name]
N-[3-({[4-(3-Oxo-1,1-dioxydo-1,2-thiazolidin-2-yl)phényl]sulfonyl}amino)phényl]acétamide [French] [ACD/IUPAC Name]
951900-06-4 [RN]
N-(3-(4-(1,1-dioxido-3-oxoisothiazolidin-2-yl)phenylsulfonamido)phenyl)acetamide
N-[3-({[4-(1,1,3-trioxo-2,4,5-trihydroisothiazol-2-yl)phenyl]sulfonyl}amino)phenyl]acetamide
N-[3-[[4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylamino]phenyl]acetamide
N-{3-[4-(1,1,3-trioxo-1λ6,2-thiazolidin-2-yl)benzenesulfonamido]phenyl}acetamide

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.679
Molar Refractivity: 101.6±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.15
ACD/LogD (pH 5.5): 0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 30.19
ACD/LogD (pH 7.4): 0.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 20.35
Polar Surface Area: 146 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 76.9±3.0 dyne/cm
Molar Volume: 269.2±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) =  0.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  688.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.74E-016  (Modified Grain method)
    Subcooled liquid VP: 3.3E-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):  56.55
       log Kow used: 0.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.9377 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.700E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.33  (KowWin est)
  Log Kaw used:  -13.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.632
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7561
   Biowin2 (Non-Linear Model)     :   0.4223
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2092  (months      )
   Biowin4 (Primary Survey Model) :   3.4422  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3154
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8148
 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):  4.4E-011 Pa (3.3E-013 mm Hg)
  Log Koa (Koawin est  ): 13.632
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.82E+004 
       Octanol/air (Koa) model:  10.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 218.8373 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.587 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    :  2399
      Log Koc:  3.380 

 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: 0.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.876E+011  hours   (4.115E+010 days)
    Half-Life from Model Lake : 1.077E+013  hours   (4.489E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0387          1.17         1000       
   Water     51.4            1.44e+003    1000       
   Soil      48.5            2.88e+003    1000       
   Sediment  0.102           1.3e+004     0          
     Persistence Time: 901 hr

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