ChemSpider 2D Image | 4-[4-(Allyloxy)-3-methylbenzoyl]-5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one | C28H34N2O6

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

  • Molecular FormulaC28H34N2O6
  • Average mass494.579 Da
  • Monoisotopic mass494.241699 Da
  • ChemSpider ID12234580

More details:

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

2H-Pyrrol-2-one, 5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-1,5-dihydro-3-hydroxy-4-[3-methyl-4-(2-propen-1-yloxy)benzoyl]- [ACD/Index Name]
4-[4-(Allyloxy)-3-methylbenzoyl]-5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-3-hydroxy-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
4-[4-(Allyloxy)-3-methylbenzoyl]-5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
4-[4-(Allyloxy)-3-méthylbenzoyl]-5-(3,4-diméthoxyphényl)-1-[3-(diméthylamino)propyl]-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
4-(4-(allyloxy)-3-methylbenzoyl)-5-(3,4-dimethoxyphenyl)-1-(3-(dimethylamino)propyl)-3-hydroxy-1H-pyrrol-2(5H)-one
442551-12-4 [RN]
5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-3-hydroxy-4-[(3-methyl-4-prop-2-enyloxyphenyl)carbonyl]-3-pyrrolin-2-one
5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-3-hydroxy-4-[3-methyl-4-(prop-2-en-1-yloxy)benzoyl]-2,5-dihydro-1H-pyrrol-2-one
5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-3-hydroxy-4-{[3-methyl-4-(prop-2-en-1-yloxy)phenyl]carbonyl}-1,5-dihydro-2H-pyrrol-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: 670.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.5±3.0 kJ/mol
Flash Point: 359.5±31.5 °C
Index of Refraction: 1.581
Molar Refractivity: 138.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 4.25
ACD/LogD (pH 5.5): 0.92
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.31
ACD/LogD (pH 7.4): 0.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.65
Polar Surface Area: 89 Å2
Polarizability: 54.8±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 414.5±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  652.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.24E-018  (Modified Grain method)
    Subcooled liquid VP: 3.12E-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):  4.383
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2979 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 :   3.25E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.295E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -17.877  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.507
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1329
   Biowin2 (Non-Linear Model)     :   0.9883
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6855  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3217  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4460
   Biowin6 (MITI Non-Linear Model):   0.0613
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8779
 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):  4.16E-013 Pa (3.12E-015 mm Hg)
  Log Koa (Koawin est  ): 20.507
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.21E+006 
       Octanol/air (Koa) model:  7.89E+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 = 220.9959 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.581 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    :  1.983E+004
      Log Koc:  4.297 

 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 = 0.487 (BCF = 3.067)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  3.25E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.006E+016  hours   (1.669E+015 days)
    Half-Life from Model Lake : 4.371E+017  hours   (1.821E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       4.96e-005       1.06         1000       
   Water     10.4            4.32e+003    1000       
   Soil      89.5            8.64e+003    1000       
   Sediment  0.122           3.89e+004    0          
     Persistence Time: 5.19e+003 hr

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