ChemSpider 2D Image | (5E)-5-{[1-(2-Fluorophenyl)-1H-pyrrol-2-yl]methylene}-3-[2-(4-morpholinyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione | C20H18FN3O4S

(5E)-5-{[1-(2-Fluorophenyl)-1H-pyrrol-2-yl]methylene}-3-[2-(4-morpholinyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione

  • Molecular FormulaC20H18FN3O4S
  • Average mass415.438 Da
  • Monoisotopic mass415.100189 Da
  • ChemSpider ID1490880

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-5-{[1-(2-Fluorophenyl)-1H-pyrrol-2-yl]methylene}-3-[2-(4-morpholinyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione [ACD/IUPAC Name]
(5E)-5-{[1-(2-Fluorophényl)-1H-pyrrol-2-yl]méthylène}-3-[2-(4-morpholinyl)-2-oxoéthyl]-1,3-thiazolidine-2,4-dione [French] [ACD/IUPAC Name]
(5E)-5-{[1-(2-Fluorophenyl)-1H-pyrrol-2-yl]methylene}-3-[2-(morpholin-4-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
(5E)-5-{[1-(2-Fluorphenyl)-1H-pyrrol-2-yl]methylen}-3-[2-(4-morpholinyl)-2-oxoethyl]-1,3-thiazolidin-2,4-dion [German] [ACD/IUPAC Name]
2,4-Thiazolidinedione, 5-[[1-(2-fluorophenyl)-1H-pyrrol-2-yl]methylene]-3-[2-(4-morpholinyl)-2-oxoethyl]-, (5E)- [ACD/Index Name]
(5E)-5-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
(5E)-5-{[1-(2-fluorophenyl)-1H-pyrrol-2-yl]methylidene}-3-[2-(morpholin-4-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
5-[1-(2-Fluoro-phenyl)-1H-pyrrol-2-ylmethylene]-3-(2-morpholin-4-yl-2-oxo-ethyl)-thiazolidine-2,4-dione
678548-70-4 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 633.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.6±3.0 kJ/mol
    Flash Point: 336.7±34.3 °C
    Index of Refraction: 1.672
    Molar Refractivity: 108.0±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.08
    ACD/LogD (pH 5.5): 2.40
    ACD/BCF (pH 5.5): 39.57
    ACD/KOC (pH 5.5): 484.21
    ACD/LogD (pH 7.4): 2.40
    ACD/BCF (pH 7.4): 39.57
    ACD/KOC (pH 7.4): 484.21
    Polar Surface Area: 97 Å2
    Polarizability: 42.8±0.5 10-24cm3
    Surface Tension: 57.9±7.0 dyne/cm
    Molar Volume: 288.5±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) =  1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.84E-015  (Modified Grain method)
    Subcooled liquid VP: 4.59E-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):  70.89
       log Kow used: 1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2412 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.274E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -17.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.974
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3974
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8113  (months      )
   Biowin4 (Primary Survey Model) :   3.4575  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1863
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1846
 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):  6.12E-010 Pa (4.59E-012 mm Hg)
  Log Koa (Koawin est  ): 18.974
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.9E+003 
       Octanol/air (Koa) model:  2.31E+006 
   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 = 206.1705 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.623 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    :  6388
      Log Koc:  3.805 

 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 = 0.688 (BCF = 4.876)
       log Kow used: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.277E+015  hours   (3.032E+014 days)
    Half-Life from Model Lake : 7.938E+016  hours   (3.308E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       5.08e-007       1.14         1000       
   Water     27.7            1.44e+003    1000       
   Soil      72.2            2.88e+003    1000       
   Sediment  0.0886          1.3e+004     0          
     Persistence Time: 1.71e+003 hr

    Click to predict properties on the Chemicalize site


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