ChemSpider 2D Image | MFCD03535375 | C25H25N3O4S2

MFCD03535375

  • Molecular FormulaC25H25N3O4S2
  • Average mass495.614 Da
  • Monoisotopic mass495.128632 Da
  • ChemSpider ID4756716

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Indole-1-acetamide, N-(4-ethoxyphenyl)-2,3-dihydro-3-[3-(1-methylpropyl)-4-oxo-2-thioxo-5-thiazolidinylidene]-2-oxo-, (3Z)- [ACD/Index Name]
2-[(3Z)-3-(3-sec-Butyl-4-oxo-2-thioxo-1,3-thiazolidin-5-yliden)-2-oxo-2,3-dihydro-1H-indol-1-yl]-N-(4-ethoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-[(3Z)-3-(3-sec-Butyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)-2-oxo-2,3-dihydro-1H-indol-1-yl]-N-(4-ethoxyphenyl)acetamide [ACD/IUPAC Name]
2-[(3Z)-3-(3-sec-Butyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidène)-2-oxo-2,3-dihydro-1H-indol-1-yl]-N-(4-éthoxyphényl)acétamide [French] [ACD/IUPAC Name]
617696-56-7 [RN]
MFCD03535375
2-(3-(3-(sec-Butyl)-4-oxo-2-thioxothiazolidin-5-ylidene)-2-oxoindolin-1-yl)-N-(4-ethoxyphenyl)acetamide
2-[(3Z)-3-(3-butan-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(4-ethoxyphenyl)acetamide
2-{(3Z)-3-[3-(butan-2-yl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]-2-oxo-2,3-dihydro-1H-indol-1-yl}-N-(4-ethoxyphenyl)acetamide
2-{3-[(5Z)-3-(butan-2-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxo-2,3-dihydro-1H-indol-1-yl}-N-(4-ethoxyphenyl)acetamide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.695
Molar Refractivity: 135.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 43.01
ACD/KOC (pH 5.5): 513.96
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 43.01
ACD/KOC (pH 7.4): 513.99
Polar Surface Area: 136 Å2
Polarizability: 53.8±0.5 10-24cm3
Surface Tension: 72.6±5.0 dyne/cm
Molar Volume: 352.8±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  783.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  344.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-019  (Modified Grain method)
    Subcooled liquid VP: 9.28E-016 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):  1.412
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.499 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.653E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -15.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.555
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2740
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8832  (months      )
   Biowin4 (Primary Survey Model) :   3.8261  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0226
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7796
 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):  1.24E-013 Pa (9.28E-016 mm Hg)
  Log Koa (Koawin est  ): 18.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.42E+007 
       Octanol/air (Koa) model:  8.81E+005 
   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 =  73.4099 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.748 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    :  8.427E+004
      Log Koc:  4.926 

 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 = 1.764 (BCF = 58.13)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.207E+014  hours   (5.029E+012 days)
    Half-Life from Model Lake : 1.317E+015  hours   (5.486E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       0.0477          2.76         1000       
   Water     13.1            1.44e+003    1000       
   Soil      86.3            2.88e+003    1000       
   Sediment  0.532           1.3e+004     0          
     Persistence Time: 1.9e+003 hr

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