ChemSpider 2D Image | 3-Hydroxy-5-(4-isopropylphenyl)-1-(5-methyl-1,2-oxazol-3-yl)-4-(2-thienylcarbonyl)-1,5-dihydro-2H-pyrrol-2-one | C22H20N2O4S

3-Hydroxy-5-(4-isopropylphenyl)-1-(5-methyl-1,2-oxazol-3-yl)-4-(2-thienylcarbonyl)-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC22H20N2O4S
  • Average mass408.470 Da
  • Monoisotopic mass408.114380 Da
  • ChemSpider ID3571108

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

2H-Pyrrol-2-one, 1,5-dihydro-3-hydroxy-5-[4-(1-methylethyl)phenyl]-1-(5-methyl-3-isoxazolyl)-4-(2-thienylcarbonyl)- [ACD/Index Name]
3-Hydroxy-5-(4-isopropylphenyl)-1-(5-methyl-1,2-oxazol-3-yl)-4-(2-thienylcarbonyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
3-Hydroxy-5-(4-isopropylphenyl)-1-(5-methyl-1,2-oxazol-3-yl)-4-(2-thienylcarbonyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
3-Hydroxy-5-(4-isopropylphényl)-1-(5-méthyl-1,2-oxazol-3-yl)-4-(2-thiénylcarbonyl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
(2S)-4-hydroxy-1-(5-methyl-1,2-oxazol-3-yl)-2-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
3-hydroxy-1-(5-methyl-1,2-oxazol-3-yl)-5-[4-(propan-2-yl)phenyl]-4-(thiophene-2-carbonyl)-2,5-dihydro-1H-pyrrol-2-one
3-hydroxy-5-(4-isopropylphenyl)-1-(5-methyl-3-isoxazolyl)-4-(2-thienylcarbonyl)-1,5-dihydro-2H-pyrrol-2-one
3-hydroxy-5-(4-isopropylphenyl)-1-(5-methylisoxazol-3-yl)-4-(thiophene-2-carbonyl)-1H-pyrrol-2(5H)-one
3-hydroxy-5-[4-(methylethyl)phenyl]-1-(5-methylisoxazol-3-yl)-4-(2-thienylcarbonyl)-3-pyrrolin-2-one
4-hydroxy-1-(5-methyl-1,2-oxazol-3-yl)-2-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/42019938 [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: 582.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 91.5±3.0 kJ/mol
    Flash Point: 305.8±30.1 °C
    Index of Refraction: 1.652
    Molar Refractivity: 109.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.58
    ACD/LogD (pH 5.5): 2.05
    ACD/BCF (pH 5.5): 11.88
    ACD/KOC (pH 5.5): 103.60
    ACD/LogD (pH 7.4): 0.28
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.79
    Polar Surface Area: 112 Å2
    Polarizability: 43.5±0.5 10-24cm3
    Surface Tension: 62.9±3.0 dyne/cm
    Molar Volume: 299.8±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.32E-016  (Modified Grain method)
    Subcooled liquid VP: 2.43E-013 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):  2.772
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3728 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.37E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.419E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -16.466  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.966
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0381
   Biowin2 (Non-Linear Model)     :   0.8480
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2301  (months      )
   Biowin4 (Primary Survey Model) :   3.4340  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0090
   Biowin6 (MITI Non-Linear Model):   0.0089
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3336
 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):  3.24E-011 Pa (2.43E-013 mm Hg)
  Log Koa (Koawin est  ): 19.966
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.26E+004 
       Octanol/air (Koa) model:  2.27E+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 = 186.6503 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.688 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 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    :  1649
      Log Koc:  3.217 

 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 = 1.156 (BCF = 14.34)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  8.37E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.414E+015  hours   (5.891E+013 days)
    Half-Life from Model Lake : 1.542E+016  hours   (6.426E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       2.57e-005       0.817        1000       
   Water     9.2             1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.792           1.3e+004     0          
     Persistence Time: 2.83e+003 hr

    Click to predict properties on the Chemicalize site


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