ChemSpider 2D Image | 2-[(5E)-5-{[1-(4-Fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide | C25H22FN3O3S

2-[(5E)-5-{[1-(4-Fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide

  • Molecular FormulaC25H22FN3O3S
  • Average mass463.524 Da
  • Monoisotopic mass463.136597 Da
  • ChemSpider ID1679454

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(5E)-5-{[1-(4-Fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide [ACD/IUPAC Name]
2-[(5E)-5-{[1-(4-Fluorophényl)-2,5-diméthyl-1H-pyrrol-3-yl]méthylène}-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-méthylphényl)acétamide [French] [ACD/IUPAC Name]
2-[(5E)-5-{[1-(4-Fluorphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylen}-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamid [German] [ACD/IUPAC Name]
3-Thiazolidineacetamide, 5-[[1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene]-N-(3-methylphenyl)-2,4-dioxo-, (5E)- [ACD/Index Name]
2-(5-{[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylene}-2,4-dioxo(1,3-thiazolidin-3-yl))-N-(3-methylphenyl)acetamide
2-[(5E)-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
2-[(5E)-5-{[1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
2-{5-[1-(4-Fluoro-phenyl)-2,5-dimethyl-1H-pyrrol-3-ylmethylene]-2,4-dioxo-thiazolidin-3-yl}-N-m-tolyl-acetamide
430471-53-7 [RN]

    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: 1.645
    Molar Refractivity: 128.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.87
    ACD/LogD (pH 5.5): 4.43
    ACD/BCF (pH 5.5): 1365.13
    ACD/KOC (pH 5.5): 6105.97
    ACD/LogD (pH 7.4): 4.43
    ACD/BCF (pH 7.4): 1365.14
    ACD/KOC (pH 7.4): 6106.03
    Polar Surface Area: 97 Å2
    Polarizability: 50.8±0.5 10-24cm3
    Surface Tension: 48.4±7.0 dyne/cm
    Molar Volume: 353.5±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) =  4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  736.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  323.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.4E-018  (Modified Grain method)
    Subcooled liquid VP: 1.71E-014 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):  0.1148
       log Kow used: 4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.098606 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.68E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.931E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.72  (KowWin est)
  Log Kaw used:  -15.823  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.543
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0910
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4891  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1923  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2689
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7535
 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):  2.28E-012 Pa (1.71E-014 mm Hg)
  Log Koa (Koawin est  ): 20.543
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E+006 
       Octanol/air (Koa) model:  8.57E+007 
   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 = 245.5950 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.523 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
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.724E+005
      Log Koc:  5.435 

 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 = 2.931 (BCF = 853.9)
       log Kow used: 4.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.68E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.425E+014  hours   (1.427E+013 days)
    Half-Life from Model Lake : 3.737E+015  hours   (1.557E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              66.90  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.29  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       0.000707        0.968        1000       
   Water     3.47            4.32e+003    1000       
   Soil      87.6            8.64e+003    1000       
   Sediment  8.91            3.89e+004    0          
     Persistence Time: 8.4e+003 hr

    Click to predict properties on the Chemicalize site


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