ChemSpider 2D Image | 3-Hydroxy-4-(4-isopropoxybenzoyl)-5-(4-methoxyphenyl)-1-[3-(4-morpholinyl)propyl]-1,5-dihydro-2H-pyrrol-2-one | C28H34N2O6

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

  • Molecular FormulaC28H34N2O6
  • Average mass494.579 Da
  • Monoisotopic mass494.241699 Da
  • ChemSpider ID12273568

More details:

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

2H-Pyrrol-2-one, 1,5-dihydro-3-hydroxy-5-(4-methoxyphenyl)-4-[4-(1-methylethoxy)benzoyl]-1-[3-(4-morpholinyl)propyl]- [ACD/Index Name]
3-Hydroxy-4-(4-isopropoxybenzoyl)-5-(4-methoxyphenyl)-1-[3-(4-morpholinyl)propyl]-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
3-Hydroxy-4-(4-isopropoxybenzoyl)-5-(4-methoxyphenyl)-1-[3-(4-morpholinyl)propyl]-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
3-Hydroxy-4-(4-isopropoxybenzoyl)-5-(4-méthoxyphényl)-1-[3-(4-morpholinyl)propyl]-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
3-Hydroxy-4-(4-isopropoxybenzoyl)-5-(4-methoxyphenyl)-1-[3-(morpholin-4-yl)propyl]-1,5-dihydro-2H-pyrrol-2-one
384370-22-3 [RN]
3-hydroxy-4-(4-isopropoxybenzoyl)-5-(4-methoxyphenyl)-1-(3-morpholinopropyl)-1H-pyrrol-2(5H)-one
3-hydroxy-5-(4-methoxyphenyl)-1-[3-(morpholin-4-yl)propyl]-4-[4-(propan-2-yloxy)benzoyl]-2,5-dihydro-1H-pyrrol-2-one
3-hydroxy-5-(4-methoxyphenyl)-1-[3-(morpholin-4-yl)propyl]-4-{[4-(propan-2-yloxy)phenyl]carbonyl}-1,5-dihydro-2H-pyrrol-2-one
3-hydroxy-5-(4-methoxyphenyl)-4-{[4-(methylethoxy)phenyl]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: 692.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 106.5±3.0 kJ/mol
    Flash Point: 372.3±31.5 °C
    Index of Refraction: 1.586
    Molar Refractivity: 135.6±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.64
    ACD/LogD (pH 5.5): 0.38
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.25
    ACD/LogD (pH 7.4): 0.07
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.61
    Polar Surface Area: 89 Å2
    Polarizability: 53.8±0.5 10-24cm3
    Surface Tension: 49.9±3.0 dyne/cm
    Molar Volume: 403.8±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  660.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-018  (Modified Grain method)
    Subcooled liquid VP: 1.81E-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):  10.32
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.778 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 :   4.58E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.406E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -18.728  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.928
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5990
   Biowin2 (Non-Linear Model)     :   0.1401
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8098  (months      )
   Biowin4 (Primary Survey Model) :   3.3033  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1870
   Biowin6 (MITI Non-Linear Model):   0.0196
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5040
 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):  2.41E-013 Pa (1.81E-015 mm Hg)
  Log Koa (Koawin est  ): 20.928
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E+007 
       Octanol/air (Koa) model:  2.08E+008 
   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 = 249.8102 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.514 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    :  1309
      Log Koc:  3.117 

 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 = 0.152 (BCF = 1.418)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  4.58E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.843E+017  hours   (1.185E+016 days)
    Half-Life from Model Lake : 3.101E+018  hours   (1.292E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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       3.06e-005       0.986        1000       
   Water     19.2            1.44e+003    1000       
   Soil      80.7            2.88e+003    1000       
   Sediment  0.099           1.3e+004     0          
     Persistence Time: 2.09e+003 hr

    Click to predict properties on the Chemicalize site


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