ChemSpider 2D Image | 6-[(5Z)-5-(1-Methyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]hexanoic acid | C18H18N2O4S2

6-[(5Z)-5-(1-Methyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]hexanoic acid

  • Molecular FormulaC18H18N2O4S2
  • Average mass390.477 Da
  • Monoisotopic mass390.070801 Da
  • ChemSpider ID1272201
  • Double-bond stereo - Double-bond stereo


More details:






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

3-Thiazolidinehexanoic acid, 5-(1,2-dihydro-1-methyl-2-oxo-3H-indol-3-ylidene)-4-oxo-2-thioxo-, (5Z)- [ACD/Index Name]
6-[(5Z)-5-(1-Methyl-2-oxo-1,2-dihydro-3H-indol-3-yliden)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]hexansäure [German] [ACD/IUPAC Name]
6-[(5Z)-5-(1-Methyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]hexanoic acid [ACD/IUPAC Name]
Acide 6-[(5Z)-5-(1-méthyl-2-oxo-1,2-dihydro-3H-indol-3-ylidène)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]hexanoïque [French] [ACD/IUPAC Name]
(Z)-6-(5-(1-methyl-2-oxoindolin-3-ylidene)-4-oxo-2-thioxothiazolidin-3-yl)hexanoic acid
1415603-57-4 [RN]
6-[(5Z)-4-keto-5-(2-keto-1-methyl-indolin-3-ylidene)-2-thioxo-thiazolidin-3-yl]hexanoic acid
6-[(5Z)-5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
6-[5-(1-methyl-2-oxobenzo[d]azolin-3-ylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]hexanoic acid
6-{5-[(3Z)-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl}hexanoic acid

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 534.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.3±3.0 kJ/mol
    Flash Point: 277.0±32.9 °C
    Index of Refraction: 1.712
    Molar Refractivity: 102.5±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.54
    ACD/LogD (pH 5.5): 0.20
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 12.88
    ACD/LogD (pH 7.4): -1.60
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 135 Å2
    Polarizability: 40.6±0.5 10-24cm3
    Surface Tension: 82.2±5.0 dyne/cm
    Molar Volume: 261.7±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) =  2.18
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  657.19  (Adapted Stein & Brown method)
        Melting Pt (deg C):  286.03  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.95E-015  (Modified Grain method)
        Subcooled liquid VP: 2.31E-012 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):  48.2
           log Kow used: 2.18 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  21114 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylamides-acid
           Thiazolidinones-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   8.13E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.144E-017 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.18  (KowWin est)
      Log Kaw used:  -13.478  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.658
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0546
       Biowin2 (Non-Linear Model)     :   0.9704
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5925  (weeks-months)
       Biowin4 (Primary Survey Model) :   4.0808  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2653
       Biowin6 (MITI Non-Linear Model):   0.0394
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.4442
     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):  3.08E-010 Pa (2.31E-012 mm Hg)
      Log Koa (Koawin est  ): 15.658
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  9.74E+003 
           Octanol/air (Koa) model:  1.12E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  52.7370 E-12 cm3/molecule-sec
          Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.434 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
       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    :  53.05
          Log Koc:  1.725 
    
     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: 2.18 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.13E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.423E+012  hours   (5.929E+010 days)
        Half-Life from Model Lake : 1.552E+013  hours   (6.468E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.45  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.35  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       0.00565         3.55         1000       
       Water     20.2            900          1000       
       Soil      79.7            1.8e+003     1000       
       Sediment  0.0986          8.1e+003     0          
         Persistence Time: 1.48e+003 hr
    
    
    
    
                        

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