ChemSpider 2D Image | Ethyl 4-{[(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino}benzoate | C14H14N2O5S

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

  • Molecular FormulaC14H14N2O5S
  • Average mass322.336 Da
  • Monoisotopic mass322.062347 Da
  • ChemSpider ID1099614

More details:

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

4-{[2-(2,4-Dioxo-1,3-thiazolidin-3-yl)acétyl]amino}benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[2-(2,4-dioxo-3-thiazolidinyl)acetyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-{[(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino}benzoate [ACD/IUPAC Name]
Ethyl-4-{[(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino}benzoat [German] [ACD/IUPAC Name]
4-[[2-(2,4-diketothiazolidin-3-yl)acetyl]amino]benzoic acid ethyl ester
431892-63-6 [RN]
ethyl 4-(2-(2,4-dioxothiazolidin-3-yl)acetamido)benzoate
ethyl 4-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]benzoate
ethyl 4-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetylamino]benzoate

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

MLS000111880 [DBID]
SMR000107799 [DBID]
ZINC01138563 [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: 1.636
    Molar Refractivity: 80.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.64
    ACD/LogD (pH 5.5): 1.46
    ACD/BCF (pH 5.5): 7.55
    ACD/KOC (pH 5.5): 147.93
    ACD/LogD (pH 7.4): 1.46
    ACD/BCF (pH 7.4): 7.55
    ACD/KOC (pH 7.4): 147.93
    Polar Surface Area: 118 Å2
    Polarizability: 32.0±0.5 10-24cm3
    Surface Tension: 65.6±3.0 dyne/cm
    Molar Volume: 225.2±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) =  0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.48E-013  (Modified Grain method)
    Subcooled liquid VP: 1.67E-010 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):  1529
       log Kow used: 0.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5627.8 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 :   4.15E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.520E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.91  (KowWin est)
  Log Kaw used:  -11.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.680
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9784
   Biowin2 (Non-Linear Model)     :   0.9945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5728  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8171  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3754
   Biowin6 (MITI Non-Linear Model):   0.1356
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0893
 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):  2.23E-008 Pa (1.67E-010 mm Hg)
  Log Koa (Koawin est  ): 12.680
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  135 
       Octanol/air (Koa) model:  1.17 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.2857 E-12 cm3/molecule-sec
      Half-Life =     0.480 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.759 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    :  22.54
      Log Koc:  1.353 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.91 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.533E+010  hours   (1.055E+009 days)
    Half-Life from Model Lake : 2.763E+011  hours   (1.151E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.00492         11.5         1000       
   Water     41.6            900          1000       
   Soil      58.3            1.8e+003     1000       
   Sediment  0.0864          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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