ChemSpider 2D Image | (5Z)-3-Anilino-5-(1H-indol-3-ylmethylene)-2-thioxo-1,3-thiazolidin-4-one | C18H13N3OS2

(5Z)-3-Anilino-5-(1H-indol-3-ylmethylene)-2-thioxo-1,3-thiazolidin-4-one

  • Molecular FormulaC18H13N3OS2
  • Average mass351.445 Da
  • Monoisotopic mass351.049988 Da
  • ChemSpider ID4609723

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-3-Anilino-5-(1H-indol-3-ylmethylen)-2-thioxo-1,3-thiazolidin-4-on [German] [ACD/IUPAC Name]
(5Z)-3-Anilino-5-(1H-indol-3-ylmethylene)-2-thioxo-1,3-thiazolidin-4-one [ACD/IUPAC Name]
(5Z)-3-Anilino-5-(1H-indol-3-ylméthylène)-2-thioxo-1,3-thiazolidin-4-one [French] [ACD/IUPAC Name]
4-Thiazolidinone, 5-(1H-indol-3-ylmethylene)-3-(phenylamino)-2-thioxo-, (5Z)- [ACD/Index Name]
(5Z)-3-ANILINO-5-(1H-INDOL-3-YLMETHYLIDENE)-2-SULFANYLIDENE-1,3-THIAZOLIDIN-4-ONE
(5Z)-5-(1H-indol-3-ylmethylidene)-3-(phenylamino)-2-thioxo-1,3-thiazolidin-4-one
(Z)-5-((1H-indol-3-yl)methylene)-3-(phenylamino)-2-thioxothiazolidin-4-one
304863-97-6 [RN]
3-Anilino-5-(1H-indol-3-ylmethylene)-2-thioxo-1,3-thiazolidin-4-one [ACD/IUPAC Name]
5-(indol-3-ylmethylene)-3-(phenylamino)-2-thioxo-1,3-thiazolidin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01187354 [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: 566.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.1±3.0 kJ/mol
    Flash Point: 296.6±32.9 °C
    Index of Refraction: 1.823
    Molar Refractivity: 101.9±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.20
    ACD/LogD (pH 5.5): 3.29
    ACD/BCF (pH 5.5): 185.75
    ACD/KOC (pH 5.5): 1464.53
    ACD/LogD (pH 7.4): 3.29
    ACD/BCF (pH 7.4): 185.75
    ACD/KOC (pH 7.4): 1464.54
    Polar Surface Area: 106 Å2
    Polarizability: 40.4±0.5 10-24cm3
    Surface Tension: 88.9±5.0 dyne/cm
    Molar Volume: 233.5±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-013  (Modified Grain method)
    Subcooled liquid VP: 4.75E-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):  33.55
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1233.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.81E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.626E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -13.496  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.136
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7083
   Biowin2 (Non-Linear Model)     :   0.4545
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4445  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3456  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6180
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0264
 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):  6.33E-009 Pa (4.75E-011 mm Hg)
  Log Koa (Koawin est  ): 16.136
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  474 
       Octanol/air (Koa) model:  3.36E+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 = 234.5570 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.547 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    :  1.469E+004
      Log Koc:  4.167 

 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 = 1.336 (BCF = 21.66)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  7.81E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.405E+012  hours   (5.856E+010 days)
    Half-Life from Model Lake : 1.533E+013  hours   (6.388E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       0.000213        1.01         1000       
   Water     14.9            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  0.159           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

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