ChemSpider 2D Image | N-(3,4-Dimethylphenyl)-2-[(5Z)-5-(4-fluorobenzylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide | C20H17FN2O3S

N-(3,4-Dimethylphenyl)-2-[(5Z)-5-(4-fluorobenzylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

  • Molecular FormulaC20H17FN2O3S
  • Average mass384.424 Da
  • Monoisotopic mass384.094391 Da
  • ChemSpider ID1689124
  • 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)-5-[(4-fluorophenyl)methylene]-2,4-dioxo-, (5Z)- [ACD/Index Name]
N-(3,4-Dimethylphenyl)-2-[(5Z)-5-(4-fluorbenzyliden)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamid [German] [ACD/IUPAC Name]
N-(3,4-Dimethylphenyl)-2-[(5Z)-5-(4-fluorobenzylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide [ACD/IUPAC Name]
N-(3,4-Diméthylphényl)-2-[(5Z)-5-(4-fluorobenzylidène)-2,4-dioxo-1,3-thiazolidin-3-yl]acétamide [French] [ACD/IUPAC Name]
419550-92-8 [RN]
N-(3,4-dimethylphenyl)-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
N-(3,4-Dimethyl-phenyl)-2-[5-(4-fluoro-benzylidene)-2,4-dioxo-thiazolidin-3-yl]-acetamide

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

ZINC02918868 [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: 1.685
Molar Refractivity: 104.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.51
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 222.59
ACD/KOC (pH 5.5): 1667.04
ACD/LogD (pH 7.4): 3.39
ACD/BCF (pH 7.4): 222.60
ACD/KOC (pH 7.4): 1667.10
Polar Surface Area: 92 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 64.0±3.0 dyne/cm
Molar Volume: 275.3±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) =  3.52

 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):  3.775
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8777 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.45E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.115E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -10.652  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.172
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0740
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7388  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3749  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0915
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1909
 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  ): 14.172
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.17E+003 
       Octanol/air (Koa) model:  36.5 
   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 =  87.4909 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.467 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    :  7879
      Log Koc:  3.896 

 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 = 2.010 (BCF = 102.2)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  5.45E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.106E+009  hours   (8.776E+007 days)
    Half-Life from Model Lake : 2.298E+010  hours   (9.574E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              13.49  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       0.0212          2.4          1000       
   Water     6.94            4.32e+003    1000       
   Soil      92.2            8.64e+003    1000       
   Sediment  0.798           3.89e+004    0          
     Persistence Time: 4.58e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement