ChemSpider 2D Image | ethyl 2-{2-[2-(1,3-dioxoisoindol-2-yl)acetamido]-1,3-thiazol-4-yl}acetate | C17H15N3O5S

ethyl 2-{2-[2-(1,3-dioxoisoindol-2-yl)acetamido]-1,3-thiazol-4-yl}acetate

  • Molecular FormulaC17H15N3O5S
  • Average mass373.383 Da
  • Monoisotopic mass373.073242 Da
  • ChemSpider ID974347

More details:

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

(2-{[2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)acétyl]amino}-1,3-thiazol-4-yl)acétate d'éthyle [French] [ACD/IUPAC Name]
4-Thiazoleacetic acid, 2-[[2-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)acetyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl (2-{[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl]amino}-1,3-thiazol-4-yl)acetate [ACD/IUPAC Name]
ethyl 2-{2-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetamido]-1,3-thiazol-4-yl}acetate
ethyl 2-{2-[2-(1,3-dioxoisoindol-2-yl)acetamido]-1,3-thiazol-4-yl}acetate
Ethyl-(2-{[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl]amino}-1,3-thiazol-4-yl)acetat [German] [ACD/IUPAC Name]
301226-79-9 [RN]
4-thiazoleacetic acid, 2-[[(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)acetyl]amino]-, ethyl ester
AGN-PC-0K16T2
CHEMBL1865098
More...

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

ChemDiv2_004019 [DBID]
EU-0009662 [DBID]
ZINC00892890 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.658
    Molar Refractivity: 93.2±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.52
    ACD/LogD (pH 5.5): 1.89
    ACD/BCF (pH 5.5): 16.13
    ACD/KOC (pH 5.5): 254.44
    ACD/LogD (pH 7.4): 1.80
    ACD/BCF (pH 7.4): 13.03
    ACD/KOC (pH 7.4): 205.67
    Polar Surface Area: 134 Å2
    Polarizability: 37.0±0.5 10-24cm3
    Surface Tension: 73.4±3.0 dyne/cm
    Molar Volume: 253.1±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  647.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.03E-015  (Modified Grain method)
    Subcooled liquid VP: 4.14E-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):  71.13
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  192.84 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.31E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.165E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -17.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.530
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0088
   Biowin2 (Non-Linear Model)     :   0.9937
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3852  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6749  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1563
   Biowin6 (MITI Non-Linear Model):   0.0275
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1865
 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):  5.52E-010 Pa (4.14E-012 mm Hg)
  Log Koa (Koawin est  ): 19.530
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.43E+003 
       Octanol/air (Koa) model:  8.32E+006 
   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 =  21.7872 E-12 cm3/molecule-sec
      Half-Life =     0.491 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.891 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    :  69.73
      Log Koc:  1.843 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.026E-001  L/mol-sec
  Kb Half-Life at pH 8:      39.599  days   
  Kb Half-Life at pH 7:       1.084  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.921 (BCF = 8.337)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  9.31E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.215E+016  hours   (5.063E+014 days)
    Half-Life from Model Lake : 1.326E+017  hours   (5.524E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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       3.73e-007       11.8         1000       
   Water     21.1            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  0.0935          8.1e+003     0          
     Persistence Time: 1.48e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement