ChemSpider 2D Image | Ethyl [2-({[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}amino)-1,3-thiazol-4-yl]acetate | C19H18N2O6S

Ethyl [2-({[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}amino)-1,3-thiazol-4-yl]acetate

  • Molecular FormulaC19H18N2O6S
  • Average mass402.421 Da
  • Monoisotopic mass402.088562 Da
  • ChemSpider ID919330

More details:

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

[2-({2-[(4-Méthyl-2-oxo-2H-chromén-7-yl)oxy]acétyl}amino)-1,3-thiazol-4-yl]acétate d'éthyle [French] [ACD/IUPAC Name]
4-thiazoleacetic acid, 2,3-dihydro-2-[[2-[(4-methyl-2-oxo-2H-1-benzopyran-7-yl)oxy]acetyl]imino]-, ethyl ester, (2Z)-
4-Thiazoleacetic acid, 2-[[2-[(4-methyl-2-oxo-2H-1-benzopyran-7-yl)oxy]acetyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl [2-({[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}amino)-1,3-thiazol-4-yl]acetate [ACD/IUPAC Name]
Ethyl-[2-({[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}amino)-1,3-thiazol-4-yl]acetat [German] [ACD/IUPAC Name]
446837-86-1 [RN]
ethyl [(2Z)-2-({[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}imino)-2,3-dihydro-1,3-thiazol-4-yl]acetate
ethyl 2-(2-(2-((4-methyl-2-oxo-2H-chromen-7-yl)oxy)acetamido)thiazol-4-yl)acetate
ethyl 2-(2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-1,3-thiazol-4-yl)acetate
ethyl 2-[2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-1,3-thiazol-4-yl]acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 05151908 [DBID]
ZINC00790630 [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: 1.625
    Molar Refractivity: 102.1±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.89
    ACD/LogD (pH 5.5): 2.64
    ACD/BCF (pH 5.5): 60.04
    ACD/KOC (pH 5.5): 650.89
    ACD/LogD (pH 7.4): 2.42
    ACD/BCF (pH 7.4): 35.63
    ACD/KOC (pH 7.4): 386.26
    Polar Surface Area: 132 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 62.8±3.0 dyne/cm
    Molar Volume: 288.6±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) =  1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-013  (Modified Grain method)
    Subcooled liquid VP: 5.9E-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):  74.96
       log Kow used: 1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  951.22 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Esters
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.26E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.088E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -14.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.537
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8218
   Biowin2 (Non-Linear Model)     :   0.9950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4526  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8522  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4074
   Biowin6 (MITI Non-Linear Model):   0.0822
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2638
 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):  7.87E-009 Pa (5.9E-011 mm Hg)
  Log Koa (Koawin est  ): 16.537
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  381 
       Octanol/air (Koa) model:  8.45E+003 
   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 = 247.2915 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.519 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.315001 E-17 cm3/molecule-sec
      Half-Life =     0.123 Days (at 7E11 mol/cm3)
      Half-Life =      2.953 Hrs
   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    :  120.8
      Log Koc:  2.082 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.739 (BCF = 5.485)
       log Kow used: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  5.26E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.233E+013  hours   (9.304E+011 days)
    Half-Life from Model Lake : 2.436E+014  hours   (1.015E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       1.43e-005       0.768        1000       
   Water     25.5            900          1000       
   Soil      74.4            1.8e+003     1000       
   Sediment  0.0855          8.1e+003     0          
     Persistence Time: 1.35e+003 hr

    Click to predict properties on the Chemicalize site


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