Ethyl 2-[3-hydroxy-4-(5-methyl-2-furoyl)-5-(4-methylphenyl)-2-oxo-2,5-dihydro-1H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

Molecular FormulaC₂₄H₂₂N₂O₆S
Average mass466.506 Da
Monoisotopic mass466.119843 Da
ChemSpider ID2191353

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Names and Synonyms

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

2-[3-Hydroxy-4-(5-méthyl-2-furoyl)-5-(4-méthylphényl)-2-oxo-2,5-dihydro-1H-pyrrol-1-yl]-4-méthyl-1,3-thiazole-5-carboxylate d'éthyle [French] [ACD/IUPAC Name]

5-Thiazolecarboxylic acid, 2-[2,5-dihydro-3-hydroxy-4-[(5-methyl-2-furanyl)carbonyl]-5-(4-methylphenyl)-2-oxo-1H-pyrrol-1-yl]-4-methyl-, ethyl ester [ACD/Index Name]

Ethyl 2-[3-hydroxy-4-(5-methyl-2-furoyl)-5-(4-methylphenyl)-2-oxo-2,5-dihydro-1H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate [ACD/IUPAC Name]

Ethyl-2-[3-hydroxy-4-(5-methyl-2-furoyl)-5-(4-methylphenyl)-2-oxo-2,5-dihydro-1H-pyrrol-1-yl]-4-methyl-1,3-thiazol-5-carboxylat [German] [ACD/IUPAC Name]

385393-50-0 [RN]

ethyl 2-(3-hydroxy-4-(5-methylfuran-2-carbonyl)-2-oxo-5-(p-tolyl)-2,5-dihydro-1H-pyrrol-1-yl)-4-methylthiazole-5-carboxylate

ethyl 2-[3-hydroxy-4-(5-methylfuran-2-carbonyl)-5-(4-methylphenyl)-2-oxo-2,5-dihydro-1H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-methylphenyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-{3-hydroxy-4-[(5-methyl(2-furyl))carbonyl]-5-(4-methylphenyl)-2-oxo(3-pyrrolinyl)}-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-{3-hydroxy-4-[(5-methylfuran-2-yl)carbonyl]-5-(4-methylphenyl)-2-oxo-2,5-dihydro-1H-pyrrol-1-yl}-4-methyl-1,3-thiazole-5-carboxylate

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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

Density:	1.4±0.1 g/cm³
Boiling Point:	622.5±65.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization:	96.9±3.0 kJ/mol
Flash Point:	330.3±34.3 °C
Index of Refraction:	1.642
Molar Refractivity:	121.5±0.3 cm³
#H bond acceptors:	8
#H bond donors:	1
#Freely Rotating Bonds:	7
#Rule of 5 Violations:	0

ACD/LogP:	4.08
ACD/LogD (pH 5.5):	2.26
ACD/BCF (pH 5.5):	17.41
ACD/KOC (pH 5.5):	136.22
ACD/LogD (pH 7.4):	0.50
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	2.35
Polar Surface Area:	138 Å²
Polarizability:	48.2±0.5 10^-24cm³
Surface Tension:	63.0±3.0 dyne/cm
Molar Volume:	336.6±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  649.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.63E-018  (Modified Grain method)
    Subcooled liquid VP: 3.97E-015 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):  0.2506
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4865 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones
       Acrylamides
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.379E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -16.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.314
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2394
   Biowin2 (Non-Linear Model)     :   0.9961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1672  (months      )
   Biowin4 (Primary Survey Model) :   3.5107  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2873
   Biowin6 (MITI Non-Linear Model):   0.0317
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5275
 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):  5.29E-013 Pa (3.97E-015 mm Hg)
  Log Koa (Koawin est  ): 20.314
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.67E+006 
       Octanol/air (Koa) model:  5.06E+007 
   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 = 124.6825 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.029 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  1566
      Log Koc:  3.195 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.769 (BCF = 58.71)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.336E+014  hours   (2.223E+013 days)
    Half-Life from Model Lake : 5.821E+015  hours   (2.425E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       0.00441         1.9          1000       
   Water     8.46            1.44e+003    1000       
   Soil      86.3            2.88e+003    1000       
   Sediment  5.22            1.3e+004     0          
     Persistence Time: 2.83e+003 hr

Click to predict properties on the Chemicalize site

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Ethyl 2-[3-hydroxy-4-(5-methyl-2-furoyl)-5-(4-methylphenyl)-2-oxo-2,5-dihydro-1H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

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