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

Molecular FormulaC₂₇H₃₂N₂O₇
Average mass496.552 Da
Monoisotopic mass496.220947 Da
ChemSpider ID10838049

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Names and Synonyms

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

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

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

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

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

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

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

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

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

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

3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-[(4-methoxy-2-methylphenyl)carbonyl]-1-[3-(morpholin-4-yl)propyl]-1,5-dihydro-2H-pyrrol-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:	732.1±60.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization:	112.2±3.0 kJ/mol
Flash Point:	396.6±32.9 °C
Index of Refraction:	1.607
Molar Refractivity:	133.1±0.3 cm³
#H bond acceptors:	9
#H bond donors:	2
#Freely Rotating Bonds:	9
#Rule of 5 Violations:	0

ACD/LogP:	2.28
ACD/LogD (pH 5.5):	-0.65
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	1.00
ACD/LogD (pH 7.4):	-0.96
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	1.00
Polar Surface Area:	109 Å²
Polarizability:	52.8±0.5 10^-24cm³
Surface Tension:	55.0±3.0 dyne/cm
Molar Volume:	385.1±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) =  1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  690.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-019  (Modified Grain method)
    Subcooled liquid VP: 1.93E-016 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):  86.75
       log Kow used: 1.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3540.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.98E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.190E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.10  (KowWin est)
  Log Kaw used:  -22.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.014
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7685
   Biowin2 (Non-Linear Model)     :   0.4118
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7869  (months      )
   Biowin4 (Primary Survey Model) :   3.2716  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3207
   Biowin6 (MITI Non-Linear Model):   0.0344
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3588
 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):  2.57E-014 Pa (1.93E-016 mm Hg)
  Log Koa (Koawin est  ): 24.014
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E+008 
       Octanol/air (Koa) model:  2.54E+011 
   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 = 279.5643 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.547 Min
   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
   Reaction With Nitrate Radicals May Be Important!
   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    :  1255
      Log Koc:  3.099 

 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 = -0.694 (BCF = 0.2025)
       log Kow used: 1.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.98E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.378E+021  hours   (1.824E+020 days)
    Half-Life from Model Lake : 4.776E+022  hours   (1.99E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       3.25e-008       0.885        1000       
   Water     41.9            1.44e+003    1000       
   Soil      58              2.88e+003    1000       
   Sediment  0.0918          1.3e+004     0          
     Persistence Time: 1.32e+003 hr

Click to predict properties on the Chemicalize site

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

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