5-(4-Ethylphenyl)-3-hydroxy-4-(4-methoxy-3-methylbenzoyl)-1-[3-(4-morpholinyl)propyl]-1,5-dihydro-2H-pyrrol-2-one

Molecular FormulaC₂₈H₃₄N₂O₅
Average mass478.580 Da
Monoisotopic mass478.246765 Da
ChemSpider ID12233759

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Names and Synonyms

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

2H-Pyrrol-2-one, 5-(4-ethylphenyl)-1,5-dihydro-3-hydroxy-4-(4-methoxy-3-methylbenzoyl)-1-[3-(4-morpholinyl)propyl]- [ACD/Index Name]

5-(4-Ethylphenyl)-3-hydroxy-4-(4-methoxy-3-methylbenzoyl)-1-[3-(4-morpholinyl)propyl]-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]

5-(4-Ethylphenyl)-3-hydroxy-4-(4-methoxy-3-methylbenzoyl)-1-[3-(4-morpholinyl)propyl]-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]

5-(4-Éthylphényl)-3-hydroxy-4-(4-méthoxy-3-méthylbenzoyl)-1-[3-(4-morpholinyl)propyl]-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]

5-(4-Ethylphenyl)-3-hydroxy-4-(4-methoxy-3-methylbenzoyl)-1-[3-(morpholin-4-yl)propyl]-1,5-dihydro-2H-pyrrol-2-one

(5S)-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

433309-68-3 [RN]

5-(4-ethylphenyl)-3-hydroxy-4-(4-methoxy-3-methylbenzoyl)-1-(3-morpholinopropyl)-1H-pyrrol-2(5H)-one

5-(4-ethylphenyl)-3-hydroxy-4-(4-methoxy-3-methylbenzoyl)-1-[3-(morpholin-4-yl)propyl]-2,5-dihydro-1H-pyrrol-2-one

5-(4-ethylphenyl)-3-hydroxy-4-[(4-methoxy-3-methylphenyl)carbonyl]-1-(3-morpholin-4-ylpropyl)-3-pyrrolin-2-one

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Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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

Density:	1.2±0.1 g/cm³
Boiling Point:	690.1±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization:	106.2±3.0 kJ/mol
Flash Point:	371.1±31.5 °C
Index of Refraction:	1.593
Molar Refractivity:	134.1±0.3 cm³
#H bond acceptors:	7
#H bond donors:	1
#Freely Rotating Bonds:	9
#Rule of 5 Violations:	0

ACD/LogP:	4.30
ACD/LogD (pH 5.5):	0.81
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	5.62
ACD/LogD (pH 7.4):	0.51
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	2.79
Polar Surface Area:	79 Å²
Polarizability:	53.1±0.5 10^-24cm³
Surface Tension:	50.3±3.0 dyne/cm
Molar Volume:	395.5±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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  655.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.47E-018  (Modified Grain method)
    Subcooled liquid VP: 2.63E-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):  4.043
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.099 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 :   7.10E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.405E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -17.537  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.327
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5840
   Biowin2 (Non-Linear Model)     :   0.0641
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7535  (months      )
   Biowin4 (Primary Survey Model) :   3.1122  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0672
   Biowin6 (MITI Non-Linear Model):   0.0096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8347
 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):  3.51E-013 Pa (2.63E-015 mm Hg)
  Log Koa (Koawin est  ): 20.327
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.56E+006 
       Octanol/air (Koa) model:  5.21E+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 = 223.2594 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.575 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    :  3338
      Log Koc:  3.524 

 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 = 0.611 (BCF = 4.079)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  7.1E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.804E+016  hours   (7.517E+014 days)
    Half-Life from Model Lake : 1.968E+017  hours   (8.2E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               4.25  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  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       0.00026         1.1          1000       
   Water     12              1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  0.186           1.3e+004     0          
     Persistence Time: 2.56e+003 hr

Click to predict properties on the Chemicalize site

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5-(4-Ethylphenyl)-3-hydroxy-4-(4-methoxy-3-methylbenzoyl)-1-[3-(4-morpholinyl)propyl]-1,5-dihydro-2H-pyrrol-2-one

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