ChemSpider 2D Image | 3-Hydroxy-5-(4-isopropylphenyl)-4-(4-methylbenzoyl)-1-[3-(4-morpholinyl)propyl]-1,5-dihydro-2H-pyrrol-2-one | C28H34N2O4

3-Hydroxy-5-(4-isopropylphenyl)-4-(4-methylbenzoyl)-1-[3-(4-morpholinyl)propyl]-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC28H34N2O4
  • Average mass462.581 Da
  • Monoisotopic mass462.251862 Da
  • ChemSpider ID12235295

More details:

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

2H-Pyrrol-2-one, 1,5-dihydro-3-hydroxy-4-(4-methylbenzoyl)-5-[4-(1-methylethyl)phenyl]-1-[3-(4-morpholinyl)propyl]- [ACD/Index Name]
3-Hydroxy-5-(4-isopropylphenyl)-4-(4-methylbenzoyl)-1-[3-(4-morpholinyl)propyl]-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
3-Hydroxy-5-(4-isopropylphenyl)-4-(4-methylbenzoyl)-1-[3-(4-morpholinyl)propyl]-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
3-Hydroxy-5-(4-isopropylphényl)-4-(4-méthylbenzoyl)-1-[3-(4-morpholinyl)propyl]-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
3-Hydroxy-5-(4-isopropylphenyl)-4-(4-methylbenzoyl)-1-[3-(morpholin-4-yl)propyl]-1,5-dihydro-2H-pyrrol-2-one
378756-09-3 [RN]
3-hydroxy-4-(4-methylbenzoyl)-1-[3-(morpholin-4-yl)propyl]-5-[4-(propan-2-yl)phenyl]-2,5-dihydro-1H-pyrrol-2-one
3-hydroxy-4-[(4-methylphenyl)carbonyl]-1-[3-(morpholin-4-yl)propyl]-5-[4-(propan-2-yl)phenyl]-1,5-dihydro-2H-pyrrol-2-one
3-hydroxy-5-(4-isopropylphenyl)-4-(4-methylbenzoyl)-1-(3-morpholinopropyl)-1H-pyrrol-2(5H)-one
3-hydroxy-5-[4-(methylethyl)phenyl]-4-[(4-methylphenyl)carbonyl]-1-(3-morpholin-4-ylpropyl)-3-pyrrolin-2-one

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 656.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 101.6±3.0 kJ/mol
    Flash Point: 350.9±31.5 °C
    Index of Refraction: 1.595
    Molar Refractivity: 132.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.48
    ACD/LogD (pH 5.5): 0.85
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.86
    ACD/LogD (pH 7.4): 0.54
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.90
    Polar Surface Area: 70 Å2
    Polarizability: 52.3±0.5 10-24cm3
    Surface Tension: 49.8±3.0 dyne/cm
    Molar Volume: 388.7±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-017  (Modified Grain method)
    Subcooled liquid VP: 1.07E-014 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):  2.635
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.092 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.181E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -16.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.317
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4597
   Biowin2 (Non-Linear Model)     :   0.0090
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8470  (months      )
   Biowin4 (Primary Survey Model) :   3.0582  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0263
   Biowin6 (MITI Non-Linear Model):   0.0068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0677
 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):  1.43E-012 Pa (1.07E-014 mm Hg)
  Log Koa (Koawin est  ): 19.317
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E+006 
       Octanol/air (Koa) model:  5.09E+006 
   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 = 203.9493 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.629 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    :  7250
      Log Koc:  3.860 

 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 = 0.870 (BCF = 7.41)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.92E+014  hours   (3.3E+013 days)
    Half-Life from Model Lake :  8.64E+015  hours   (3.6E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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       0.00125         1.2          1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.354           1.3e+004     0          
     Persistence Time: 2.66e+003 hr

    Click to predict properties on the Chemicalize site


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