ChemSpider 2D Image | MFCD02080915 | C17H14N2O5S

MFCD02080915

  • Molecular FormulaC17H14N2O5S
  • Average mass358.368 Da
  • Monoisotopic mass358.062347 Da
  • ChemSpider ID848423

More details:

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

4-Méthyl-2-{[(2-oxo-2H-chromén-3-yl)carbonyl]amino}-1,3-thiazole-5-carboxylate d'éthyle [French] [ACD/IUPAC Name]
5-Thiazolecarboxylic acid, 4-methyl-2-[[(2-oxo-2H-1-benzopyran-3-yl)carbonyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-methyl-2-{[(2-oxo-2H-chromen-3-yl)carbonyl]amino}-1,3-thiazole-5-carboxylate [ACD/IUPAC Name]
Ethyl-4-methyl-2-{[(2-oxo-2H-chromen-3-yl)carbonyl]amino}-1,3-thiazol-5-carboxylat [German] [ACD/IUPAC Name]
MFCD02080915
ET 4-ME-2-(((2-OXO-2H-CHROMEN-3-YL)CARBONYL)AMINO)-1,3-THIAZOLE-5-CARBOXYLATE
ethyl 4-methyl-2-(2-oxo-2H-chromene-3-carboxamido)thiazole-5-carboxylate
ethyl 4-methyl-2-[(2-oxochromen-3-yl)carbonylamino]-1,3-thiazole-5-carboxylate

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

AF-399/13565031 [DBID]
BAS 01319530 [DBID]
ZINC00622615 [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: 1.660
Molar Refractivity: 91.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 33.57
ACD/KOC (pH 5.5): 373.19
ACD/LogD (pH 7.4): 1.05
ACD/BCF (pH 7.4): 1.58
ACD/KOC (pH 7.4): 17.54
Polar Surface Area: 123 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 68.9±3.0 dyne/cm
Molar Volume: 247.1±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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-012  (Modified Grain method)
    Subcooled liquid VP: 3.74E-010 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):  43.72
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  258.44 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.46E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.585E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -15.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.458
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1901
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5586  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9255  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5904
   Biowin6 (MITI Non-Linear Model):   0.3150
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2687
 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):  4.99E-008 Pa (3.74E-010 mm Hg)
  Log Koa (Koawin est  ): 18.458
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  60.2 
       Octanol/air (Koa) model:  7.05E+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 =  15.7335 E-12 cm3/molecule-sec
      Half-Life =     0.680 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.158 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  620.7
      Log Koc:  2.793 

 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 = 1.194 (BCF = 15.63)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.46E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.506E+014  hours   (1.877E+013 days)
    Half-Life from Model Lake : 4.915E+015  hours   (2.048E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  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       8.09e-008       7.26         1000       
   Water     16.4            900          1000       
   Soil      83.4            1.8e+003     1000       
   Sediment  0.125           8.1e+003     0          
     Persistence Time: 1.63e+003 hr

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