ChemSpider 2D Image | Ethyl {2-[(4-ethoxybenzoyl)amino]-1,3-thiazol-4-yl}acetate | C16H18N2O4S

Ethyl {2-[(4-ethoxybenzoyl)amino]-1,3-thiazol-4-yl}acetate

  • Molecular FormulaC16H18N2O4S
  • Average mass334.390 Da
  • Monoisotopic mass334.098724 Da
  • ChemSpider ID688534

More details:

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

{2-[(4-Éthoxybenzoyl)amino]-1,3-thiazol-4-yl}acétate d'éthyle [French] [ACD/IUPAC Name]
4-Thiazoleacetic acid, 2-[(4-ethoxybenzoyl)amino]-, ethyl ester [ACD/Index Name]
Ethyl {2-[(4-ethoxybenzoyl)amino]-1,3-thiazol-4-yl}acetate [ACD/IUPAC Name]
Ethyl-{2-[(4-ethoxybenzoyl)amino]-1,3-thiazol-4-yl}acetat [German] [ACD/IUPAC Name]
[2-(4-Ethoxy-benzoylamino)-thiazol-4-yl]-acetic acid ethyl ester
349619-02-9 [RN]
AC1LG1KD
AKOS000649412
ethyl (2-{[(4-ethoxyphenyl)carbonyl]amino}-1,3-thiazol-4-yl)acetate
ethyl 2-(2-(4-ethoxybenzamido)thiazol-4-yl)acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03033064 [DBID]
ZINC00285324 [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: 1.600
    Molar Refractivity: 89.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.54
    ACD/LogD (pH 5.5): 3.22
    ACD/BCF (pH 5.5): 164.24
    ACD/KOC (pH 5.5): 1335.97
    ACD/LogD (pH 7.4): 2.91
    ACD/BCF (pH 7.4): 81.19
    ACD/KOC (pH 7.4): 660.45
    Polar Surface Area: 106 Å2
    Polarizability: 35.4±0.5 10-24cm3
    Surface Tension: 52.3±3.0 dyne/cm
    Molar Volume: 260.8±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.32E-010  (Modified Grain method)
    Subcooled liquid VP: 3.18E-008 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):  6.467
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.379 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.259E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -14.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.612
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1593
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4132  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8083  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4680
   Biowin6 (MITI Non-Linear Model):   0.2499
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0880
 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):  4.24E-006 Pa (3.18E-008 mm Hg)
  Log Koa (Koawin est  ): 17.612
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.708 
       Octanol/air (Koa) model:  1E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.962 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.9423 E-12 cm3/molecule-sec
      Half-Life =     0.370 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.435 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  403.5
      Log Koc:  2.606 

 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 = 2.073 (BCF = 118.2)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.498E+012  hours   (1.874E+011 days)
    Half-Life from Model Lake : 4.907E+013  hours   (2.045E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       7e-008          8.87         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.05            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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