ChemSpider 2D Image | N-[4-({[5-(1,1-Dioxido-3-oxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]sulfonyl}amino)phenyl]acetamide | C18H19N3O7S2

N-[4-({[5-(1,1-Dioxido-3-oxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]sulfonyl}amino)phenyl]acetamide

  • Molecular FormulaC18H19N3O7S2
  • Average mass453.489 Da
  • Monoisotopic mass453.066437 Da
  • ChemSpider ID20528777

More details:

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

Acetamide, N-[4-[[[5-(1,1-dioxido-3-oxo-2-isothiazolidinyl)-2-methoxyphenyl]sulfonyl]amino]phenyl]- [ACD/Index Name]
N-[4-({[2-Méthoxy-5-(3-oxo-1,1-dioxydo-1,2-thiazolidin-2-yl)phényl]sulfonyl}amino)phényl]acétamide [French] [ACD/IUPAC Name]
N-[4-({[5-(1,1-Dioxido-3-oxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]sulfonyl}amino)phenyl]acetamid [German] [ACD/IUPAC Name]
N-[4-({[5-(1,1-Dioxido-3-oxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]sulfonyl}amino)phenyl]acetamide [ACD/IUPAC Name]
1015573-18-8 [RN]
AGN-PC-033YPQ
AKOS003152326
AS-871/43476348
MCULE-4384823000
MEBUFIIGJZUERQ-UHFFFAOYSA-N
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.658
    Molar Refractivity: 108.0±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: -1.18
    ACD/LogD (pH 5.5): -0.09
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 21.21
    ACD/LogD (pH 7.4): -0.12
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 20.07
    Polar Surface Area: 156 Å2
    Polarizability: 42.8±0.5 10-24cm3
    Surface Tension: 72.6±3.0 dyne/cm
    Molar Volume: 293.2±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) =  0.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  712.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  311.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.62E-017  (Modified Grain method)
    Subcooled liquid VP: 7.67E-014 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):  637.6
       log Kow used: 0.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4961 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.22E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.324E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.41  (KowWin est)
  Log Kaw used:  -14.530  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.940
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8737
   Biowin2 (Non-Linear Model)     :   0.8189
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0847  (months      )
   Biowin4 (Primary Survey Model) :   3.4760  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2173
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6210
 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):  1.02E-011 Pa (7.67E-014 mm Hg)
  Log Koa (Koawin est  ): 14.940
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.93E+005 
       Octanol/air (Koa) model:  214 
   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 =  44.3871 E-12 cm3/molecule-sec
      Half-Life =     0.241 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.892 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    :  1743
      Log Koc:  3.241 

 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: 0.41 (estimated)

 Volatilization from Water:
    Henry LC:  7.22E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.727E+013  hours   (7.195E+011 days)
    Half-Life from Model Lake : 1.884E+014  hours   (7.849E+012 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       0.0213          5.78         1000       
   Water     48.1            1.44e+003    1000       
   Soil      51.8            2.88e+003    1000       
   Sediment  0.0959          1.3e+004     0          
     Persistence Time: 1.16e+003 hr

    Click to predict properties on the Chemicalize site


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