Found 66 results

Search term: MF = 'C_{13}H_{10}N_{2}O_{3}S_{3}'
ChemSpider 2D Image | N-[(2Z)-4-Oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-thiophenesulfonamide | C13H10N2O3S3

N-[(2Z)-4-Oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-thiophenesulfonamide

  • Molecular FormulaC13H10N2O3S3
  • Average mass338.425 Da
  • Monoisotopic mass337.985352 Da
  • ChemSpider ID7933953

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Thiophenesulfonamide, N-[(2Z)-4-oxo-3-phenyl-2-thiazolidinylidene]- [ACD/Index Name]
N-[(2Z)-4-Oxo-3-phenyl-1,3-thiazolidin-2-yliden]-2-thiophensulfonamid [German] [ACD/IUPAC Name]
N-[(2Z)-4-Oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-thiophenesulfonamide [ACD/IUPAC Name]
N-[(2Z)-4-Oxo-3-phényl-1,3-thiazolidin-2-ylidène]-2-thiophènesulfonamide [French] [ACD/IUPAC Name]
(NZ)-N-(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)thiophene-2-sulfonamide
867042-05-5 [RN]
N-[(2Z)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide
Thiophene-2-sulfonic acid (4-oxo-3-phenyl-thiazolidin-2-ylidene)-amide

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 514.7±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.6±3.0 kJ/mol
    Flash Point: 265.1±27.9 °C
    Index of Refraction: 1.739
    Molar Refractivity: 88.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.31
    ACD/LogD (pH 5.5): 1.67
    ACD/BCF (pH 5.5): 10.96
    ACD/KOC (pH 5.5): 193.16
    ACD/LogD (pH 7.4): 1.67
    ACD/BCF (pH 7.4): 10.96
    ACD/KOC (pH 7.4): 193.16
    Polar Surface Area: 129 Å2
    Polarizability: 34.9±0.5 10-24cm3
    Surface Tension: 69.8±7.0 dyne/cm
    Molar Volume: 218.5±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) =  0.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.09E-011  (Modified Grain method)
    Subcooled liquid VP: 8.97E-009 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):  2338
       log Kow used: 0.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.8516 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.94E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.350E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.58  (KowWin est)
  Log Kaw used:  -10.437  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.017
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9247
   Biowin2 (Non-Linear Model)     :   0.9366
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4191  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5698  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0825
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3971
 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):  1.2E-006 Pa (8.97E-009 mm Hg)
  Log Koa (Koawin est  ): 11.017
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.51 
       Octanol/air (Koa) model:  0.0255 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.671 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.6509 E-12 cm3/molecule-sec
      Half-Life =     0.544 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.532 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2341
      Log Koc:  3.369 

 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: 0.58 (estimated)

 Volatilization from Water:
    Henry LC:  8.94E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.205E+009  hours   (5.02E+007 days)
    Half-Life from Model Lake : 1.314E+010  hours   (5.476E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.00176         13.1         1000       
   Water     44              900          1000       
   Soil      55.9            1.8e+003     1000       
   Sediment  0.0877          8.1e+003     0          
     Persistence Time: 1e+003 hr

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