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

Molecular FormulaC₂₅H₂₇ClN₂O₅
Average mass470.945 Da
Monoisotopic mass470.160858 Da
ChemSpider ID10870233

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Names and Synonyms

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

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

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

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

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

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

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

433321-19-8 [RN]

5-(4-chlorophenyl)-3-hydroxy-4-(4-methoxy-3-methylbenzoyl)-1-(2-morpholinoethyl)-1H-pyrrol-2(5H)-one

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

5-(4-chlorophenyl)-3-hydroxy-4-[(4-methoxy-3-methylphenyl)carbonyl]-1-(2-morpholin-4-ylethyl)-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:	1.3±0.1 g/cm³
Boiling Point:	680.3±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization:	104.9±3.0 kJ/mol
Flash Point:	365.2±31.5 °C
Index of Refraction:	1.614
Molar Refractivity:	124.8±0.3 cm³
#H bond acceptors:	7
#H bond donors:	1
#Freely Rotating Bonds:	7
#Rule of 5 Violations:	0

ACD/LogP:	3.78
ACD/LogD (pH 5.5):	0.87
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	7.94
ACD/LogD (pH 7.4):	0.21
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	1.76
Polar Surface Area:	79 Å²
Polarizability:	49.5±0.5 10^-24cm³
Surface Tension:	54.2±3.0 dyne/cm
Molar Volume:	358.1±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) =  1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-017  (Modified Grain method)
    Subcooled liquid VP: 8.6E-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):  25.77
       log Kow used: 1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  175.75 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 :   2.70E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.391E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.91  (KowWin est)
  Log Kaw used:  -17.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.867
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3506
   Biowin2 (Non-Linear Model)     :   0.0057
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6387  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0264  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1020
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0616
 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):  1.15E-012 Pa (8.6E-015 mm Hg)
  Log Koa (Koawin est  ): 19.867
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.62E+006 
       Octanol/air (Koa) model:  1.81E+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 = 216.5653 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.593 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    :  936.7
      Log Koc:  2.972 

 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 = -0.071 (BCF = 0.8493)
       log Kow used: 1.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.706E+016  hours   (1.961E+015 days)
    Half-Life from Model Lake : 5.134E+017  hours   (2.139E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       2.69e-005       1.13         1000       
   Water     25.9            4.32e+003    1000       
   Soil      74              8.64e+003    1000       
   Sediment  0.0946          3.89e+004    0          
     Persistence Time: 2.78e+003 hr

Click to predict properties on the Chemicalize site

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

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