ChemSpider 2D Image | N-(3,4-Dimethylphenyl)-2-[(5E)-2,4-dioxo-5-{[1-(2-propyn-1-yl)-1H-indol-3-yl]methylene}-1,3-thiazolidin-3-yl]acetamide | C25H21N3O3S

N-(3,4-Dimethylphenyl)-2-[(5E)-2,4-dioxo-5-{[1-(2-propyn-1-yl)-1H-indol-3-yl]methylene}-1,3-thiazolidin-3-yl]acetamide

  • Molecular FormulaC25H21N3O3S
  • Average mass443.517 Da
  • Monoisotopic mass443.130371 Da
  • ChemSpider ID1709768

  • Double-bond stereo - Double-bond stereo

More details:

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

3-Thiazolidineacetamide, N-(3,4-dimethylphenyl)-2,4-dioxo-5-[[1-(2-propyn-1-yl)-1H-indol-3-yl]methylene]-, (5E)- [ACD/Index Name]
N-(3,4-Dimethylphenyl)-2-[(5E)-2,4-dioxo-5-{[1-(2-propin-1-yl)-1H-indol-3-yl]methylen}-1,3-thiazolidin-3-yl]acetamid [German] [ACD/IUPAC Name]
N-(3,4-Dimethylphenyl)-2-[(5E)-2,4-dioxo-5-{[1-(2-propyn-1-yl)-1H-indol-3-yl]methylene}-1,3-thiazolidin-3-yl]acetamide [ACD/IUPAC Name]
N-(3,4-Diméthylphényl)-2-[(5E)-2,4-dioxo-5-{[1-(2-propyn-1-yl)-1H-indol-3-yl]méthylène}-1,3-thiazolidin-3-yl]acétamide [French] [ACD/IUPAC Name]
N-(3,4-Dimethylphenyl)-2-[(5E)-2,4-dioxo-5-{[1-(prop-2-yn-1-yl)-1H-indol-3-yl]methylene}-1,3-thiazolidin-3-yl]acetamide
N-(3,4-dimethylphenyl)-2-(2,4-dioxo-5-{[1-(2-propynyl)-1H-indol-3-yl]methylene}-1,3-thiazolidin-3-yl)acetamide
N-(3,4-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-{[1-(prop-2-yn-1-yl)-1H-indol-3-yl]methylidene}-1,3-thiazolidin-3-yl]acetamide
N-(3,4-Dimethyl-phenyl)-2-[2,4-dioxo-5-(1-prop-2-ynyl-1H-indol-3-ylmethylene)-thiazolidin-3-yl]-acetamide
N-(3,4-dimethylphenyl)-2-{2,4-dioxo-5-[(1-prop-2-ynylindol-3-yl)methylene](1,3-thiazolidin-3-yl)}acetamide

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.653
Molar Refractivity: 128.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.08
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 602.90
ACD/KOC (pH 5.5): 3401.70
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 602.92
ACD/KOC (pH 7.4): 3401.82
Polar Surface Area: 97 Å2
Polarizability: 50.9±0.5 10-24cm3
Surface Tension: 50.0±7.0 dyne/cm
Molar Volume: 350.7±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  746.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  327.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.55E-018  (Modified Grain method)
    Subcooled liquid VP: 9.4E-015 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):  0.4786
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.084352 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.57E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.329E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -13.836  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.976
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8559
   Biowin2 (Non-Linear Model)     :   0.6356
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0151  (months      )
   Biowin4 (Primary Survey Model) :   3.2762  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2270
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2603
 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):  1.25E-012 Pa (9.4E-015 mm Hg)
  Log Koa (Koawin est  ): 17.976
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.39E+006 
       Octanol/air (Koa) model:  2.32E+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 = 237.9127 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.539 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.103000 E-17 cm3/molecule-sec
      Half-Life =     0.545 Days (at 7E11 mol/cm3)
      Half-Life =     13.078 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    :  1.762E+005
      Log Koc:  5.246 

 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 = 2.486 (BCF = 306.5)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  3.57E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.454E+012  hours   (1.439E+011 days)
    Half-Life from Model Lake : 3.768E+013  hours   (1.57E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              36.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  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       0.0245          0.997        1000       
   Water     12.5            1.44e+003    1000       
   Soil      82.1            2.88e+003    1000       
   Sediment  5.29            1.3e+004     0          
     Persistence Time: 1.78e+003 hr

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