ChemSpider 2D Image | 5-((4-(2-(1-indolyl)ethoxy)-phenyl)methyl)thiazolidine-2,4-dione | C20H18N2O3S

5-((4-(2-(1-indolyl)ethoxy)-phenyl)methyl)thiazolidine-2,4-dione

  • Molecular FormulaC20H18N2O3S
  • Average mass366.434 Da
  • Monoisotopic mass366.103821 Da
  • ChemSpider ID135732

More details:

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

172647-53-9 [RN]
2,4-Thiazolidinedione, 5-[[4-[2-(1H-indol-1-yl)ethoxy]phenyl]methyl]- [ACD/Index Name]
5-((4-(2-(1-indolyl)ethoxy)-phenyl)methyl)thiazolidine-2,4-dione
5-[[4-[2-(1H-Indol-1-yl)ethoxy]phenyl]methyl]-2,4-thiazolidinedione
5-{4-[2-(1H-Indol-1-yl)ethoxy]benzyl}-1,3-thiazolidin-2,4-dion [German] [ACD/IUPAC Name]
5-{4-[2-(1H-Indol-1-yl)ethoxy]benzyl}-1,3-thiazolidine-2,4-dione [ACD/IUPAC Name]
5-{4-[2-(1H-Indol-1-yl)éthoxy]benzyl}-1,3-thiazolidine-2,4-dione [French] [ACD/IUPAC Name]
2,4-Thiazolidinedione, 5-((4-(2-(1H-indol-1-yl)ethoxy)phenyl)methyl)-
5-((4-(2-(1H-Indol-1-yl)ethoxy)phenyl)methyl)-2,4-thiazolidinedione
5-[4-(2-Indol-1-yl-ethoxy)-benzyl]-thiazolidine-2,4-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

DRF-2189 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 619.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.8±3.0 kJ/mol
Flash Point: 328.5±25.9 °C
Index of Refraction: 1.679
Molar Refractivity: 102.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 3.74
ACD/BCF (pH 5.5): 399.73
ACD/KOC (pH 5.5): 2442.96
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 41.65
ACD/KOC (pH 7.4): 254.57
Polar Surface Area: 86 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 55.6±7.0 dyne/cm
Molar Volume: 271.5±7.0 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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  659.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.49E-015  (Modified Grain method)
    Subcooled liquid VP: 2.01E-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):  1.346
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28874 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.85E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.920E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -9.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.104
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7597
   Biowin2 (Non-Linear Model)     :   0.6526
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2564  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3276  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0450
   Biowin6 (MITI Non-Linear Model):   0.0072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0294
 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):  2.68E-010 Pa (2.01E-012 mm Hg)
  Log Koa (Koawin est  ): 14.104
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E+004 
       Octanol/air (Koa) model:  31.2 
   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 = 210.7142 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.609 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  7.761E+004
      Log Koc:  4.890 

 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 = 2.513 (BCF = 325.7)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.933E+008  hours   (1.639E+007 days)
    Half-Life from Model Lake :  4.29E+009  hours   (1.788E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       0.0474          1.22         1000       
   Water     16.2            900          1000       
   Soil      78.1            1.8e+003     1000       
   Sediment  5.67            8.1e+003     0          
     Persistence Time: 1.15e+003 hr

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