ChemSpider 2D Image | 4-{3-[(E)-(2,4-Dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}benzenesulfonamide | C16H15N3O4S2

4-{3-[(E)-(2,4-Dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}benzenesulfonamide

  • Molecular FormulaC16H15N3O4S2
  • Average mass377.438 Da
  • Monoisotopic mass377.050385 Da
  • ChemSpider ID1520842

  • Double-bond stereo - Double-bond stereo

More details:

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

4-{3-[(E)-(2,4-Dioxo-1,3-thiazolidin-5-yliden)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}benzolsulfonamid [German] [ACD/IUPAC Name]
4-{3-[(E)-(2,4-Dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}benzenesulfonamide [ACD/IUPAC Name]
4-{3-[(E)-(2,4-Dioxo-1,3-thiazolidin-5-ylidène)méthyl]-2,5-diméthyl-1H-pyrrol-1-yl}benzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 4-[3-[(E)-(2,4-dioxo-5-thiazolidinylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl]- [ACD/Index Name]
benzenesulfonamide, 4-[3-[(E)-(4-hydroxy-2-oxo-5(2H)-thiazolylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl]-
4-[3-(2,4-Dioxo-thiazolidin-5-ylidenemethyl)-2,5-dimethyl-pyrrol-1-yl]-benzenesulfonamide
4-[3-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
4-{3-[(E)-(4-hydroxy-2-oxo-1,3-thiazol-5(2H)-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}benzenesulfonamide
472991-04-1 [RN]

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

ZINC02409288 [DBID]

    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: 1.719
    Molar Refractivity: 96.5±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.33
    ACD/LogD (pH 5.5): 1.79
    ACD/BCF (pH 5.5): 13.38
    ACD/KOC (pH 5.5): 222.33
    ACD/LogD (pH 7.4): 1.58
    ACD/BCF (pH 7.4): 8.38
    ACD/KOC (pH 7.4): 139.27
    Polar Surface Area: 145 Å2
    Polarizability: 38.2±0.5 10-24cm3
    Surface Tension: 65.5±7.0 dyne/cm
    Molar Volume: 244.5±7.0 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) =  1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  701.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  306.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-016  (Modified Grain method)
    Subcooled liquid VP: 1.53E-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):  107.3
       log Kow used: 1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  88.684 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Thiazolidinones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.10E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.952E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -14.603  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.473
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6772
   Biowin2 (Non-Linear Model)     :   0.2321
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2154  (months      )
   Biowin4 (Primary Survey Model) :   3.1661  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2805
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4581
 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):  2.04E-011 Pa (1.53E-013 mm Hg)
  Log Koa (Koawin est  ): 16.473
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.47E+005 
       Octanol/air (Koa) model:  7.29E+003 
   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 = 242.5870 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.529 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.228E+004
      Log Koc:  4.089 

 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 = 0.738 (BCF = 5.468)
       log Kow used: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  6.1E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.865E+013  hours   (7.77E+011 days)
    Half-Life from Model Lake : 2.034E+014  hours   (8.476E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       0.0056          0.979        1000       
   Water     26.9            1.44e+003    1000       
   Soil      73              2.88e+003    1000       
   Sediment  0.0921          1.3e+004     0          
     Persistence Time: 1.63e+003 hr

    Click to predict properties on the Chemicalize site


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