ChemSpider 2D Image | Methyl 2-[3-hydroxy-2-oxo-5-(4-propoxyphenyl)-4-(2-thienylcarbonyl)-2,5-dihydro-1H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate | C24H22N2O6S2

Methyl 2-[3-hydroxy-2-oxo-5-(4-propoxyphenyl)-4-(2-thienylcarbonyl)-2,5-dihydro-1H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

  • Molecular FormulaC24H22N2O6S2
  • Average mass498.571 Da
  • Monoisotopic mass498.091919 Da
  • ChemSpider ID2971698

More details:

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

2-[3-Hydroxy-2-oxo-5-(4-propoxyphényl)-4-(2-thiénylcarbonyl)-2,5-dihydro-1H-pyrrol-1-yl]-4-méthyl-1,3-thiazole-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
5-Thiazolecarboxylic acid, 2-[2,5-dihydro-3-hydroxy-2-oxo-5-(4-propoxyphenyl)-4-(2-thienylcarbonyl)-1H-pyrrol-1-yl]-4-methyl-, methyl ester [ACD/Index Name]
Methyl 2-[3-hydroxy-2-oxo-5-(4-propoxyphenyl)-4-(2-thienylcarbonyl)-2,5-dihydro-1H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate [ACD/IUPAC Name]
Methyl-2-[3-hydroxy-2-oxo-5-(4-propoxyphenyl)-4-(2-thienylcarbonyl)-2,5-dihydro-1H-pyrrol-1-yl]-4-methyl-1,3-thiazol-5-carboxylat [German] [ACD/IUPAC Name]
371211-79-9 [RN]
methyl 2-(3-hydroxy-2-oxo-5-(4-propoxyphenyl)-4-(thiophene-2-carbonyl)-2,5-dihydro-1H-pyrrol-1-yl)-4-methylthiazole-5-carboxylate
methyl 2-[3-hydroxy-2-oxo-5-(4-propoxyphenyl)-4-(2-thienylcarbonyl)(3-pyrrolinyl)]-4-methyl-1,3-thiazole-5-carboxylate
methyl 2-[3-hydroxy-2-oxo-5-(4-propoxyphenyl)-4-(thiophen-2-ylcarbonyl)-2,5-dihydro-1H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
methyl 2-[3-hydroxy-2-oxo-5-(4-propoxyphenyl)-4-(thiophene-2-carbonyl)-2,5-dihydro-1H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
methyl 2-[4-hydroxy-5-oxo-2-(4-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 649.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 100.6±3.0 kJ/mol
    Flash Point: 346.7±34.3 °C
    Index of Refraction: 1.657
    Molar Refractivity: 129.3±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.50
    ACD/LogD (pH 5.5): 2.49
    ACD/BCF (pH 5.5): 25.91
    ACD/KOC (pH 5.5): 181.03
    ACD/LogD (pH 7.4): 0.73
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.12
    Polar Surface Area: 163 Å2
    Polarizability: 51.2±0.5 10-24cm3
    Surface Tension: 65.7±3.0 dyne/cm
    Molar Volume: 351.3±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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  687.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-019  (Modified Grain method)
    Subcooled liquid VP: 2.4E-016 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):  0.1108
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.93262 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.33E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.208E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -17.468  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.938
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2467
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1879  (months      )
   Biowin4 (Primary Survey Model) :   3.6786  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3622
   Biowin6 (MITI Non-Linear Model):   0.0445
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7549
 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):  3.2E-014 Pa (2.4E-016 mm Hg)
  Log Koa (Koawin est  ): 21.938
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.37E+007 
       Octanol/air (Koa) model:  2.13E+009 
   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 =  65.4681 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.961 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
   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    :  784
      Log Koc:  2.894 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.904 (BCF = 80.15)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  8.33E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.569E+016  hours   (6.539E+014 days)
    Half-Life from Model Lake : 1.712E+017  hours   (7.134E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              54.44  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  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       0.00296         3.37         1000       
   Water     7.89            1.44e+003    1000       
   Soil      84.8            2.88e+003    1000       
   Sediment  7.26            1.3e+004     0          
     Persistence Time: 3.01e+003 hr

    Click to predict properties on the Chemicalize site


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