ChemSpider 2D Image | Ethyl 4-{[(2,4-dioxo-3-propyl-1,3-thiazolidin-5-yl)acetyl]amino}benzoate | C17H20N2O5S

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

  • Molecular FormulaC17H20N2O5S
  • Average mass364.416 Da
  • Monoisotopic mass364.109283 Da
  • ChemSpider ID2407740

More details:

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

4-{[2-(2,4-Dioxo-3-propyl-1,3-thiazolidin-5-yl)acétyl]amino}benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[2-(2,4-dioxo-3-propyl-5-thiazolidinyl)acetyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-{[(2,4-dioxo-3-propyl-1,3-thiazolidin-5-yl)acetyl]amino}benzoate [ACD/IUPAC Name]
Ethyl-4-{[(2,4-dioxo-3-propyl-1,3-thiazolidin-5-yl)acetyl]amino}benzoat [German] [ACD/IUPAC Name]
497082-35-6 [RN]
ethyl 4-(2-(2,4-dioxo-3-propylthiazolidin-5-yl)acetamido)benzoate
ethyl 4-[[2-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-yl)acetyl]amino]benzoate
ethyl 4-[2-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-yl)acetylamino]benzoate

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

BAS 07297613 [DBID]
ChemDiv3_005828 [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: 1.594
    Molar Refractivity: 94.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.76
    ACD/LogD (pH 5.5): 2.23
    ACD/BCF (pH 5.5): 29.15
    ACD/KOC (pH 5.5): 389.05
    ACD/LogD (pH 7.4): 2.23
    ACD/BCF (pH 7.4): 29.15
    ACD/KOC (pH 7.4): 389.05
    Polar Surface Area: 118 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 54.6±3.0 dyne/cm
    Molar Volume: 279.3±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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.45E-014  (Modified Grain method)
    Subcooled liquid VP: 2.52E-011 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):  54.44
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  162.42 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 :   4.86E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.800E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -12.702  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.012
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9584
   Biowin2 (Non-Linear Model)     :   0.9901
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4799  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7564  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3422
   Biowin6 (MITI Non-Linear Model):   0.0721
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0426
 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):  3.36E-009 Pa (2.52E-011 mm Hg)
  Log Koa (Koawin est  ): 15.012
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  893 
       Octanol/air (Koa) model:  252 
   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 =  41.2236 E-12 cm3/molecule-sec
      Half-Life =     0.259 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.114 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    :  132.8
      Log Koc:  2.123 

 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 = 1.075 (BCF = 11.89)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  4.86E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.3E+011  hours   (9.582E+009 days)
    Half-Life from Model Lake : 2.509E+012  hours   (1.045E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.56  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       0.00274         6.23         1000       
   Water     18.2            900          1000       
   Soil      81.6            1.8e+003     1000       
   Sediment  0.108           8.1e+003     0          
     Persistence Time: 1.56e+003 hr

    Click to predict properties on the Chemicalize site


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