ChemSpider 2D Image | 2-(2,4-Dioxo-3-phenyl-1,3-thiazolidin-5-yl)-N-(4-ethoxyphenyl)acetamide | C19H18N2O4S

2-(2,4-Dioxo-3-phenyl-1,3-thiazolidin-5-yl)-N-(4-ethoxyphenyl)acetamide

  • Molecular FormulaC19H18N2O4S
  • Average mass370.422 Da
  • Monoisotopic mass370.098724 Da
  • ChemSpider ID2405644

More details:

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

2-(2,4-Dioxo-3-phenyl-1,3-thiazolidin-5-yl)-N-(4-ethoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-(2,4-Dioxo-3-phenyl-1,3-thiazolidin-5-yl)-N-(4-ethoxyphenyl)acetamide [ACD/IUPAC Name]
2-(2,4-Dioxo-3-phényl-1,3-thiazolidin-5-yl)-N-(4-éthoxyphényl)acétamide [French] [ACD/IUPAC Name]
5-Thiazolidineacetamide, N-(4-ethoxyphenyl)-2,4-dioxo-3-phenyl- [ACD/Index Name]
2-(2,4-dioxo-3-phenyl(1,3-thiazolidin-5-yl))-N-(4-ethoxyphenyl)acetamide
2-(2,4-Dioxo-3-phenyl-thiazolidin-5-yl)-N-(4-ethoxy-phenyl)-acetamide
453578-98-8 [RN]
MNYUWNCXVJTNCT-UHFFFAOYSA-N

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

BAS 06262441 [DBID]
ChemDiv2_004716 [DBID]
EU-0050255 [DBID]

    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: 1.647
    Molar Refractivity: 100.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.76
    ACD/LogD (pH 5.5): 1.50
    ACD/BCF (pH 5.5): 8.15
    ACD/KOC (pH 5.5): 156.30
    ACD/LogD (pH 7.4): 1.50
    ACD/BCF (pH 7.4): 8.15
    ACD/KOC (pH 7.4): 156.32
    Polar Surface Area: 101 Å2
    Polarizability: 39.7±0.5 10-24cm3
    Surface Tension: 60.2±3.0 dyne/cm
    Molar Volume: 275.5±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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.5E-015  (Modified Grain method)
    Subcooled liquid VP: 6.01E-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):  96.42
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2546 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.94E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.802E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -11.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.585
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0413
   Biowin2 (Non-Linear Model)     :   0.9889
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2903  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6007  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1176
   Biowin6 (MITI Non-Linear Model):   0.0158
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1826
 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):  8.01E-010 Pa (6.01E-012 mm Hg)
  Log Koa (Koawin est  ): 13.585
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.74E+003 
       Octanol/air (Koa) model:  9.44 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.4609 E-12 cm3/molecule-sec
      Half-Life =     0.225 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.704 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1757
      Log Koc:  3.245 

 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 = 0.818 (BCF = 6.58)
       log Kow used: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  5.94E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.897E+010  hours   (7.904E+008 days)
    Half-Life from Model Lake :  2.07E+011  hours   (8.623E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       0.0945          5.41         1000       
   Water     25.9            900          1000       
   Soil      73.9            1.8e+003     1000       
   Sediment  0.0967          8.1e+003     0          
     Persistence Time: 1.14e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement