Found 59 results

Search term: MF = 'C_{17}H_{13}Cl_{2}NO_{2}S_{2}'
ChemSpider 2D Image | MFCD01955190 | C17H13Cl2NO2S2

MFCD01955190

  • Molecular FormulaC17H13Cl2NO2S2
  • Average mass398.327 Da
  • Monoisotopic mass396.976471 Da
  • ChemSpider ID4605897

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-5-{[5-(2,5-Dichlorophenyl)-2-furyl]methylene}-3-isopropyl-2-thioxo-1,3-thiazolidin-4-one [ACD/IUPAC Name]
(5E)-5-{[5-(2,5-Dichlorophényl)-2-furyl]méthylène}-3-isopropyl-2-thioxo-1,3-thiazolidin-4-one [French] [ACD/IUPAC Name]
(5E)-5-{[5-(2,5-Dichlorphenyl)-2-furyl]methylen}-3-isopropyl-2-thioxo-1,3-thiazolidin-4-on [German] [ACD/IUPAC Name]
4-Thiazolidinone, 5-[[5-(2,5-dichlorophenyl)-2-furanyl]methylene]-3-(1-methylethyl)-2-thioxo-, (5E)- [ACD/Index Name]
MFCD01955190
(5E)-5-([5-(2,5-DICHLOROPHENYL)-2-FURYL]METHYLENE)-3-ISOPROPYL-2-THIOXO-1,3-THIAZOLIDIN-4-ONE
(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
372973-60-9 [RN]

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

ZINC04815363 [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: 501.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.0±3.0 kJ/mol
    Flash Point: 257.0±32.9 °C
    Index of Refraction: 1.699
    Molar Refractivity: 102.8±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.13
    ACD/LogD (pH 5.5): 4.51
    ACD/BCF (pH 5.5): 1587.53
    ACD/KOC (pH 5.5): 6802.59
    ACD/LogD (pH 7.4): 4.51
    ACD/BCF (pH 7.4): 1587.53
    ACD/KOC (pH 7.4): 6802.59
    Polar Surface Area: 91 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 69.7±5.0 dyne/cm
    Molar Volume: 266.0±5.0 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) =  4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.25E-012  (Modified Grain method)
    Subcooled liquid VP: 7.16E-010 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):  0.212
       log Kow used: 4.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0519 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.36E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.035E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  -7.862  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.742
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4032
   Biowin2 (Non-Linear Model)     :   0.0182
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8515  (months      )
   Biowin4 (Primary Survey Model) :   3.1478  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3365
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4120
 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):  9.55E-008 Pa (7.16E-010 mm Hg)
  Log Koa (Koawin est  ): 12.742
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.4 
       Octanol/air (Koa) model:  1.36 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.8093 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.413 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.263E+004
      Log Koc:  4.630 

 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 = 3.060 (BCF = 1148)
       log Kow used: 4.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.36E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.478E+006  hours   (1.449E+005 days)
    Half-Life from Model Lake : 3.794E+007  hours   (1.581E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              73.54  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.89  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       0.0446          2.33         1000       
   Water     9.32            1.44e+003    1000       
   Soil      68.8            2.88e+003    1000       
   Sediment  21.8            1.3e+004     0          
     Persistence Time: 2.19e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement