ChemSpider 2D Image | 4-Thiazolidinone, 5-[(2-hydroxy-7-methoxy-3-quinolinyl)methylene]-2-thioxo-, (5Z)- | C14H10N2O3S2

4-Thiazolidinone, 5-[(2-hydroxy-7-methoxy-3-quinolinyl)methylene]-2-thioxo-, (5Z)-

  • Molecular FormulaC14H10N2O3S2
  • Average mass318.371 Da
  • Monoisotopic mass318.013275 Da
  • ChemSpider ID4607926

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-5-[(2-Hydroxy-7-methoxyquinolin-3-yl)methylene]-2-thioxo-1,3-thiazolidin-4-one
2(1H)-Quinolinone, 7-methoxy-3-[(Z)-(4-oxo-2-thioxo-5-thiazolidinylidene)methyl]- [ACD/Index Name]
4-Thiazolidinone, 5-[(2-hydroxy-7-methoxy-3-quinolinyl)methylene]-2-thioxo-, (5Z)-
7-Methoxy-3-[(Z)-(4-oxo-2-thioxo-1,3-thiazolidin-5-yliden)methyl]-2(1H)-chinolinon [German] [ACD/IUPAC Name]
7-Méthoxy-3-[(Z)-(4-oxo-2-thioxo-1,3-thiazolidin-5-ylidène)méthyl]-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
7-Methoxy-3-[(Z)-(4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-2(1H)-quinolinone [ACD/IUPAC Name]
(5Z)-5-[(2-hydroxy-7-methoxyquinolin-3-yl)methylidene]-2-sulfanyl-1,3-thiazol-4(5H)-one
(5Z)-5-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
487015-91-8 [RN]
5-(2-Hydroxy-7-methoxy-quinolin-3-ylmethylene)-2-mercapto-thiazol-4-one

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

ZINC02301312 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.754
    Molar Refractivity: 83.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.46
    ACD/LogD (pH 5.5): 0.80
    ACD/BCF (pH 5.5): 2.39
    ACD/KOC (pH 5.5): 64.64
    ACD/LogD (pH 7.4): 0.47
    ACD/BCF (pH 7.4): 1.10
    ACD/KOC (pH 7.4): 29.79
    Polar Surface Area: 125 Å2
    Polarizability: 33.1±0.5 10-24cm3
    Surface Tension: 83.0±5.0 dyne/cm
    Molar Volume: 204.0±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) =  0.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  620.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.35E-014  (Modified Grain method)
    Subcooled liquid VP: 2.09E-011 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):  2200
       log Kow used: 0.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30820 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.84E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.283E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.75  (KowWin est)
  Log Kaw used:  -11.622  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.372
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1482
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3291  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8764  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2509
   Biowin6 (MITI Non-Linear Model):   0.0417
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6346
 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):  2.79E-009 Pa (2.09E-011 mm Hg)
  Log Koa (Koawin est  ): 12.372
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E+003 
       Octanol/air (Koa) model:  0.578 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 239.8796 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.535 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.720000 E-17 cm3/molecule-sec
      Half-Life =     0.118 Days (at 7E11 mol/cm3)
      Half-Life =      2.830 Hrs
   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    :  67.82
      Log Koc:  1.831 

 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: 0.75 (estimated)

 Volatilization from Water:
    Henry LC:  5.84E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.789E+010  hours   (7.453E+008 days)
    Half-Life from Model Lake : 1.951E+011  hours   (8.131E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.0297          0.776        1000       
   Water     46.6            900          1000       
   Soil      53.3            1.8e+003     1000       
   Sediment  0.0943          8.1e+003     0          
     Persistence Time: 771 hr

    Click to predict properties on the Chemicalize site


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