Found 59 results

Search term: MF = 'C_{17}H_{13}Cl_{2}NO_{2}S_{2}'
ChemSpider 2D Image | (5Z)-5-{[5-(2,4-Dichlorophenyl)-2-furyl]methylene}-3-propyl-2-thioxo-1,3-thiazolidin-4-one | C17H13Cl2NO2S2

(5Z)-5-{[5-(2,4-Dichlorophenyl)-2-furyl]methylene}-3-propyl-2-thioxo-1,3-thiazolidin-4-one

  • Molecular FormulaC17H13Cl2NO2S2
  • Average mass398.327 Da
  • Monoisotopic mass396.976471 Da
  • ChemSpider ID1481371

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-5-{[5-(2,4-Dichlorophenyl)-2-furyl]methylene}-3-propyl-2-thioxo-1,3-thiazolidin-4-one [ACD/IUPAC Name]
(5Z)-5-{[5-(2,4-Dichlorophényl)-2-furyl]méthylène}-3-propyl-2-thioxo-1,3-thiazolidin-4-one [French] [ACD/IUPAC Name]
(5Z)-5-{[5-(2,4-Dichlorphenyl)-2-furyl]methylen}-3-propyl-2-thioxo-1,3-thiazolidin-4-on [German] [ACD/IUPAC Name]
4-Thiazolidinone, 5-[[5-(2,4-dichlorophenyl)-2-furanyl]methylene]-3-propyl-2-thioxo-, (5Z)- [ACD/Index Name]
(5Z)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
(5Z)-5-{[5-(2,4-dichlorophenyl)furan-2-yl]methylidene}-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
371127-16-1 [RN]
5-{[5-(2,4-dichlorophenyl)(2-furyl)]methylene}-3-propyl-2-thioxo-1,3-thiazolidin-4-one
AC1LYQ2M
AKOS002161666
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01462135 [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: 506.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.6±3.0 kJ/mol
    Flash Point: 259.9±32.9 °C
    Index of Refraction: 1.702
    Molar Refractivity: 102.8±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.40
    ACD/LogD (pH 5.5): 4.64
    ACD/BCF (pH 5.5): 1974.32
    ACD/KOC (pH 5.5): 7951.64
    ACD/LogD (pH 7.4): 4.64
    ACD/BCF (pH 7.4): 1974.32
    ACD/KOC (pH 7.4): 7951.64
    Polar Surface Area: 91 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 71.1±5.0 dyne/cm
    Molar Volume: 265.4±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) =  4.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-012  (Modified Grain method)
    Subcooled liquid VP: 4.72E-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):  0.1835
       log Kow used: 4.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0145 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]:  5.598E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.96  (KowWin est)
  Log Kaw used:  -7.862  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.822
      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)    :  -0.1874
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1146
 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):  6.29E-008 Pa (4.72E-010 mm Hg)
  Log Koa (Koawin est  ): 12.822
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  47.7 
       Octanol/air (Koa) model:  1.63 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.5406 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.450 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    :  4.983E+004
      Log Koc:  4.697 

 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 = 3.117 (BCF = 1308)
       log Kow used: 4.96 (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:              76.39  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.73  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       0.0441          2.37         1000       
   Water     8.83            1.44e+003    1000       
   Soil      66.4            2.88e+003    1000       
   Sediment  24.7            1.3e+004     0          
     Persistence Time: 2.26e+003 hr

    Click to predict properties on the Chemicalize site


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