ChemSpider 2D Image | 2-[(5E)-5-(4-Ethylbenzylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide | C20H17FN2O3S

2-[(5E)-5-(4-Ethylbenzylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide

  • Molecular FormulaC20H17FN2O3S
  • Average mass384.424 Da
  • Monoisotopic mass384.094391 Da
  • ChemSpider ID1682165
  • Double-bond stereo - Double-bond stereo


More details:






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

2-[(5E)-5-(4-Ethylbenzyliden)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorphenyl)acetamid [German] [ACD/IUPAC Name]
2-[(5E)-5-(4-Ethylbenzylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide [ACD/IUPAC Name]
2-[(5E)-5-(4-Éthylbenzylidène)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophényl)acétamide [French] [ACD/IUPAC Name]
3-Thiazolidineacetamide, 5-[(4-ethylphenyl)methylene]-N-(2-fluorophenyl)-2,4-dioxo-, (5E)- [ACD/Index Name]
2-[(5E)-5-[(4-ethylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide
2-[5-(4-Ethyl-benzylidene)-2,4-dioxo-thiazolidin-3-yl]-N-(2-fluoro-phenyl)-acetamide
2-{5-[(4-ethylphenyl)methylene]-2,4-dioxo(1,3-thiazolidin-3-yl)}-N-(2-fluorophenyl)acetamide
431068-26-7 [RN]

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

A3069/0129749 [DBID]
ZINC01144740 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.683
Molar Refractivity: 104.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 214.93
ACD/KOC (pH 5.5): 1625.79
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 214.93
ACD/KOC (pH 7.4): 1625.79
Polar Surface Area: 92 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 64.3±3.0 dyne/cm
Molar Volume: 275.6±3.0 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) =  2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  643.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.32E-015  (Modified Grain method)
    Subcooled liquid VP: 5.39E-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):  12.77
       log Kow used: 2.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8015 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.55E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.296E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (KowWin est)
  Log Kaw used:  -10.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.472
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0194
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8136  (months      )
   Biowin4 (Primary Survey Model) :   3.4435  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2215
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7441
 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):  7.19E-010 Pa (5.39E-012 mm Hg)
  Log Koa (Koawin est  ): 13.472
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.17E+003 
       Octanol/air (Koa) model:  7.28 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.0345 E-12 cm3/molecule-sec
      Half-Life =     0.194 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.332 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    :  9400
      Log Koc:  3.973 

 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 = 1.533 (BCF = 34.08)
       log Kow used: 2.90 (estimated)

 Volatilization from Water:
    Henry LC:  6.55E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.753E+009  hours   (7.302E+007 days)
    Half-Life from Model Lake : 1.912E+010  hours   (7.966E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.92  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.81  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       0.0788          3.44         1000       
   Water     15.4            1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  0.306           1.3e+004     0          
     Persistence Time: 1.67e+003 hr




                    

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