ChemSpider 2D Image | 2-{[2-(2,4-Dioxo-1,3-thiazolidin-3-yl)ethyl]amino}-2-oxoethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate | C20H21N3O7S

2-{[2-(2,4-Dioxo-1,3-thiazolidin-3-yl)ethyl]amino}-2-oxoethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate

  • Molecular FormulaC20H21N3O7S
  • Average mass447.462 Da
  • Monoisotopic mass447.110016 Da
  • ChemSpider ID3513329

More details:

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

2-{[2-(2,4-Dioxo-1,3-thiazolidin-3-yl)ethyl]amino}-2-oxoethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate [ACD/IUPAC Name]
2-{[2-(2,4-Dioxo-1,3-thiazolidin-3-yl)ethyl]amino}-2-oxoethyl-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoat [German] [ACD/IUPAC Name]
4-[(3,5-Diméthyl-1,2-oxazol-4-yl)méthoxy]benzoate de 2-{[2-(2,4-dioxo-1,3-thiazolidin-3-yl)éthyl]amino}-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(3,5-dimethyl-4-isoxazolyl)methoxy]-, 2-[[2-(2,4-dioxo-3-thiazolidinyl)ethyl]amino]-2-oxoethyl ester [ACD/Index Name]

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: 1.598
Molar Refractivity: 110.6±0.3 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 0.69
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 2.43
ACD/KOC (pH 5.5): 65.78
ACD/LogD (pH 7.4): 0.81
ACD/BCF (pH 7.4): 2.43
ACD/KOC (pH 7.4): 65.78
Polar Surface Area: 153 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 60.0±3.0 dyne/cm
Molar Volume: 324.3±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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  702.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  307.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.73E-017  (Modified Grain method)
    Subcooled liquid VP: 1.41E-013 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):  84.25
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  675.57 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 :   2.62E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.800E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -16.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.450
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1601
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0885  (months      )
   Biowin4 (Primary Survey Model) :   3.5766  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2746
   Biowin6 (MITI Non-Linear Model):   0.0376
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5566
 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):  1.88E-011 Pa (1.41E-013 mm Hg)
  Log Koa (Koawin est  ): 18.450
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.6E+005 
       Octanol/air (Koa) model:  6.92E+005 
   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 =  51.8002 E-12 cm3/molecule-sec
      Half-Life =     0.206 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.478 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    :  4674
      Log Koc:  3.670 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.053E-002  L/mol-sec
  Kb Half-Life at pH 8:       2.085  years  
  Kb Half-Life at pH 7:      20.849  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.439 (BCF = 2.75)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.727E+015  hours   (1.97E+014 days)
    Half-Life from Model Lake : 5.157E+016  hours   (2.149E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       3.61e-005       4.96         1000       
   Water     35              1.44e+003    1000       
   Soil      64.9            2.88e+003    1000       
   Sediment  0.089           1.3e+004     0          
     Persistence Time: 1.48e+003 hr

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