ChemSpider 2D Image | Ethyl 4-{[(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)acetyl]amino}benzoate | C20H18N2O5S

Ethyl 4-{[(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)acetyl]amino}benzoate

  • Molecular FormulaC20H18N2O5S
  • Average mass398.432 Da
  • Monoisotopic mass398.093628 Da
  • ChemSpider ID2965299

More details:

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

4-{[2-(2,4-Dioxo-3-phényl-1,3-thiazolidin-5-yl)acétyl]amino}benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[2-(2,4-dioxo-3-phenyl-5-thiazolidinyl)acetyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-{[(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)acetyl]amino}benzoate [ACD/IUPAC Name]
Ethyl-4-{[(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)acetyl]amino}benzoat [German] [ACD/IUPAC Name]
453579-10-7 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
ethyl 4-[[2-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)acetyl]amino]benzoate
ethyl 4-[2-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)acetylamino]benzoate
YQWYXJYITQVIMI-UHFFFAOYSA-N

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

EU-0050265 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.647
    Molar Refractivity: 105.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.45
    ACD/LogD (pH 5.5): 1.77
    ACD/BCF (pH 5.5): 13.04
    ACD/KOC (pH 5.5): 218.70
    ACD/LogD (pH 7.4): 1.77
    ACD/BCF (pH 7.4): 13.04
    ACD/KOC (pH 7.4): 218.70
    Polar Surface Area: 118 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 62.2±3.0 dyne/cm
    Molar Volume: 289.4±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  667.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-015  (Modified Grain method)
    Subcooled liquid VP: 1.25E-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):  48.32
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.87122 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.47E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.519E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -12.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.698
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0703
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4267  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7122  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1828
   Biowin6 (MITI Non-Linear Model):   0.0216
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1888
 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):  1.67E-010 Pa (1.25E-012 mm Hg)
  Log Koa (Koawin est  ): 14.698
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8E+004 
       Octanol/air (Koa) model:  122 
   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 =  35.7139 E-12 cm3/molecule-sec
      Half-Life =     0.299 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.594 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    :  1157
      Log Koc:  3.063 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.933 (BCF = 8.578)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  6.47E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.806E+011  hours   (7.526E+009 days)
    Half-Life from Model Lake : 1.971E+012  hours   (8.21E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  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       0.0659          7.19         1000       
   Water     22.3            900          1000       
   Soil      77.6            1.8e+003     1000       
   Sediment  0.0999          8.1e+003     0          
     Persistence Time: 1.31e+003 hr

    Click to predict properties on the Chemicalize site


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