4-[4-(Allyloxy)-2-methylbenzoyl]-1-[2-(dimethylamino)ethyl]-3-hydroxy-5-(4-methoxyphenyl)-1,5-dihydro-2H-pyrrol-2-one

Molecular FormulaC₂₆H₃₀N₂O₅
Average mass450.527 Da
Monoisotopic mass450.215485 Da
ChemSpider ID12233605

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Names and Synonyms

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

2H-Pyrrol-2-one, 1-[2-(dimethylamino)ethyl]-1,5-dihydro-3-hydroxy-5-(4-methoxyphenyl)-4-[2-methyl-4-(2-propen-1-yloxy)benzoyl]- [ACD/Index Name]

4-[4-(Allyloxy)-2-methylbenzoyl]-1-[2-(dimethylamino)ethyl]-3-hydroxy-5-(4-methoxyphenyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]

4-[4-(Allyloxy)-2-methylbenzoyl]-1-[2-(dimethylamino)ethyl]-3-hydroxy-5-(4-methoxyphenyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]

4-[4-(Allyloxy)-2-méthylbenzoyl]-1-[2-(diméthylamino)éthyl]-3-hydroxy-5-(4-méthoxyphényl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]

(4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

1-(2-dimethylaminoethyl)-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

1-[2-(dimethylamino)ethyl]-3-hydroxy-5-(4-methoxyphenyl)-4-[(2-methyl-4-prop-2-enyloxyphenyl)carbonyl]-3-pyrrolin-2-one

1-[2-(dimethylamino)ethyl]-3-hydroxy-5-(4-methoxyphenyl)-4-[2-methyl-4-(prop-2-en-1-yloxy)benzoyl]-2,5-dihydro-1H-pyrrol-2-one

1-[2-(dimethylamino)ethyl]-3-hydroxy-5-(4-methoxyphenyl)-4-{[2-methyl-4-(prop-2-en-1-yloxy)phenyl]carbonyl}-1,5-dihydro-2H-pyrrol-2-one

4-(4-(allyloxy)-2-methylbenzoyl)-1-(2-(dimethylamino)ethyl)-3-hydroxy-5-(4-methoxyphenyl)-1H-pyrrol-2(5H)-one

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

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

Density:	1.2±0.0 g/cm³
Boiling Point:	651.4±0.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization:	100.9±0.0 kJ/mol
Flash Point:	347.8±0.0 °C
Index of Refraction:	1.594
Molar Refractivity:	126.9±0.0 cm³
#H bond acceptors:	7
#H bond donors:	1
#Freely Rotating Bonds:	11
#Rule of 5 Violations:	0

ACD/LogP:	4.30
ACD/LogD (pH 5.5):	1.77
ACD/BCF (pH 5.5):	3.25
ACD/KOC (pH 5.5):	15.50
ACD/LogD (pH 7.4):	1.79
ACD/BCF (pH 7.4):	3.39
ACD/KOC (pH 7.4):	16.18
Polar Surface Area:	79 Å²
Polarizability:	50.3±0.0 10^-24cm³
Surface Tension:	49.4±0.0 dyne/cm
Molar Volume:	374.0±0.0 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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.01E-017  (Modified Grain method)
    Subcooled liquid VP: 4.13E-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):  9.314
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.6522 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.14E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.735E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -16.771  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.351
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0220
   Biowin2 (Non-Linear Model)     :   0.9436
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8409  (months      )
   Biowin4 (Primary Survey Model) :   3.3081  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3402
   Biowin6 (MITI Non-Linear Model):   0.0427
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0978
 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):  5.51E-012 Pa (4.13E-014 mm Hg)
  Log Koa (Koawin est  ): 19.351
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.45E+005 
       Octanol/air (Koa) model:  5.51E+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 = 227.6450 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.564 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.337500 E-17 cm3/molecule-sec
      Half-Life =     0.490 Days (at 7E11 mol/cm3)
      Half-Life =     11.766 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    :  3365
      Log Koc:  3.527 

 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 = 0.444 (BCF = 2.781)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  4.14E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.002E+015  hours   (1.251E+014 days)
    Half-Life from Model Lake : 3.275E+016  hours   (1.364E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       9.26e-005       1.03         1000       
   Water     13.8            1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  0.138           1.3e+004     0          
     Persistence Time: 2.43e+003 hr

Click to predict properties on the Chemicalize site

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4-[4-(Allyloxy)-2-methylbenzoyl]-1-[2-(dimethylamino)ethyl]-3-hydroxy-5-(4-methoxyphenyl)-1,5-dihydro-2H-pyrrol-2-one

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