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

Ethyl 2-[3-hydroxy-5-(4-methylphenyl)-2-oxo-4-(phenylsulfonyl)-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 ID12282066

More details:

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

2-[3-Hydroxy-5-(4-méthylphényl)-2-oxo-4-(phénylsulfonyl)-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-5-(4-methylphenyl)-2-oxo-4-(phenylsulfonyl)-1H-pyrrol-1-yl]-4-methyl-, ethyl ester [ACD/Index Name]
Ethyl 2-[3-hydroxy-5-(4-methylphenyl)-2-oxo-4-(phenylsulfonyl)-2,5-dihydro-1H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate [ACD/IUPAC Name]
Ethyl-2-[3-hydroxy-5-(4-methylphenyl)-2-oxo-4-(phenylsulfonyl)-2,5-dihydro-1H-pyrrol-1-yl]-4-methyl-1,3-thiazol-5-carboxylat [German] [ACD/IUPAC Name]
ethyl 2-(3-hydroxy-2-oxo-4-(phenylsulfonyl)-5-(p-tolyl)-2,5-dihydro-1H-pyrrol-1-yl)-4-methylthiazole-5-carboxylate
ethyl 2-[3-(benzenesulfonyl)-4-hydroxy-2-(4-methylphenyl)-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
ethyl 2-[3-hydroxy-5-(4-methylphenyl)-2-oxo-4-(phenylsulfonyl)(3-pyrrolinyl)]-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: 686.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.7±3.0 kJ/mol
Flash Point: 368.9±34.3 °C
Index of Refraction: 1.653
Molar Refractivity: 127.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.23
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 148.01
ACD/KOC (pH 5.5): 1238.14
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 60.21
ACD/KOC (pH 7.4): 503.66
Polar Surface Area: 150 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 65.4±3.0 dyne/cm
Molar Volume: 347.8±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  705.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  308.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.98E-020  (Modified Grain method)
    Subcooled liquid VP: 6.04E-017 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):  0.7256
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1953 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.598E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -16.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.744
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2907
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2157  (months      )
   Biowin4 (Primary Survey Model) :   3.5601  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0573
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8319
 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):  8.05E-015 Pa (6.04E-017 mm Hg)
  Log Koa (Koawin est  ): 19.744
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.73E+008 
       Octanol/air (Koa) model:  1.36E+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 =  53.6066 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.394 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    :  4806
      Log Koc:  3.682 

 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 = 2.008 (BCF = 101.9)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.954E+014  hours   (3.731E+013 days)
    Half-Life from Model Lake : 9.768E+015  hours   (4.07E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              13.49  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       0.0651          4            1000       
   Water     12.2            1.44e+003    1000       
   Soil      86.6            2.88e+003    1000       
   Sediment  1.1             1.3e+004     0          
     Persistence Time: 1.96e+003 hr

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