ChemSpider 2D Image | 4-{5-[(Z)-(2,4-Dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-furyl}benzenesulfonamide | C14H10N2O5S2

4-{5-[(Z)-(2,4-Dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-furyl}benzenesulfonamide

  • Molecular FormulaC14H10N2O5S2
  • Average mass350.370 Da
  • Monoisotopic mass350.003113 Da
  • ChemSpider ID4714713
  • Double-bond stereo - Double-bond stereo


More details:






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

4-{5-[(Z)-(2,4-Dioxo-1,3-thiazolidin-5-yliden)methyl]-2-furyl}benzolsulfonamid [German] [ACD/IUPAC Name]
4-{5-[(Z)-(2,4-Dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-furyl}benzenesulfonamide [ACD/IUPAC Name]
4-{5-[(Z)-(2,4-Dioxo-1,3-thiazolidin-5-ylidène)méthyl]-2-furyl}benzènesulfonamide [French] [ACD/IUPAC Name]
4-{5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl}benzenesulfonamide
Benzenesulfonamide, 4-[5-[(Z)-(2,4-dioxo-5-thiazolidinylidene)methyl]-2-furanyl]- [ACD/Index Name]
(Z)-4-(5-((2,4-dioxothiazolidin-5-ylidene)methyl)furan-2-yl)benzenesulfonamide
4-(5-{[(5Z)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)benzene-1-sulfonamide
4-(5-{[(5Z)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)benzenesulfonamide
thiazolidine-2,4-dione, 14

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.686
Molar Refractivity: 84.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.11
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 6.61
ACD/KOC (pH 5.5): 133.76
ACD/LogD (pH 7.4): 0.98
ACD/BCF (pH 7.4): 2.59
ACD/KOC (pH 7.4): 52.35
Polar Surface Area: 153 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 70.9±3.0 dyne/cm
Molar Volume: 222.0±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) =  1.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  674.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.15E-016  (Modified Grain method)
    Subcooled liquid VP: 8.05E-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):  520.9
       log Kow used: 1.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  400.34 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.27E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.213E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.26  (KowWin est)
  Log Kaw used:  -10.591  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.851
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5807
   Biowin2 (Non-Linear Model)     :   0.1228
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4249  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3422  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2747
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1900
 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):  1.07E-010 Pa (8.05E-013 mm Hg)
  Log Koa (Koawin est  ): 11.851
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.8E+004 
       Octanol/air (Koa) model:  0.174 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.933 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.1870 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.176 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    :  4400
      Log Koc:  3.643 

 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 = 0.268 (BCF = 1.852)
       log Kow used: 1.26 (estimated)

 Volatilization from Water:
    Henry LC:  6.27E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.748E+009  hours   (7.283E+007 days)
    Half-Life from Model Lake : 1.907E+010  hours   (7.945E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.122           1.99         1000       
   Water     43.6            900          1000       
   Soil      56.2            1.8e+003     1000       
   Sediment  0.0989          8.1e+003     0          
     Persistence Time: 702 hr




                    

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