ChemSpider 2D Image | 5-(3,4-Dimethoxyphenyl)-3-hydroxy-1-(3-methoxypropyl)-4-(4-methylbenzoyl)-1,5-dihydro-2H-pyrrol-2-one | C24H27NO6

5-(3,4-Dimethoxyphenyl)-3-hydroxy-1-(3-methoxypropyl)-4-(4-methylbenzoyl)-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC24H27NO6
  • Average mass425.474 Da
  • Monoisotopic mass425.183838 Da
  • ChemSpider ID11887838

More details:

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

2H-Pyrrol-2-one, 5-(3,4-dimethoxyphenyl)-1,5-dihydro-3-hydroxy-1-(3-methoxypropyl)-4-(4-methylbenzoyl)- [ACD/Index Name]
5-(3,4-Dimethoxyphenyl)-3-hydroxy-1-(3-methoxypropyl)-4-(4-methylbenzoyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
5-(3,4-Dimethoxyphenyl)-3-hydroxy-1-(3-methoxypropyl)-4-(4-methylbenzoyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
5-(3,4-Diméthoxyphényl)-3-hydroxy-1-(3-méthoxypropyl)-4-(4-méthylbenzoyl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
440097-29-0 [RN]
5-(3,4-dimethoxyphenyl)-3-hydroxy-1-(3-methoxypropyl)-4-(4-methylbenzoyl)-1H-pyrrol-2(5H)-one
5-(3,4-dimethoxyphenyl)-3-hydroxy-1-(3-methoxypropyl)-4-(4-methylbenzoyl)-2,5-dihydro-1H-pyrrol-2-one
5-(3,4-dimethoxyphenyl)-3-hydroxy-1-(3-methoxypropyl)-4-[(4-methylphenyl)carbonyl]-1,5-dihydro-2H-pyrrol-2-one
5-(3,4-dimethoxyphenyl)-3-hydroxy-1-(3-methoxypropyl)-4-[(4-methylphenyl)carbonyl]-2,5-dihydro-1H-pyrrol-2-one
5-(3,4-dimethoxyphenyl)-3-hydroxy-1-(3-methoxypropyl)-4-[(4-methylphenyl)carbonyl]-3-pyrrolin-2-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 614.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.9±3.0 kJ/mol
    Flash Point: 325.6±31.5 °C
    Index of Refraction: 1.587
    Molar Refractivity: 115.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.13
    ACD/LogD (pH 5.5): 1.56
    ACD/BCF (pH 5.5): 5.09
    ACD/KOC (pH 5.5): 56.48
    ACD/LogD (pH 7.4): -0.20
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 85 Å2
    Polarizability: 46.0±0.5 10-24cm3
    Surface Tension: 49.8±3.0 dyne/cm
    Molar Volume: 345.0±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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.75E-016  (Modified Grain method)
    Subcooled liquid VP: 1.98E-013 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):  70.26
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.642 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.88E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.582E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -15.394  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.124
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8918
   Biowin2 (Non-Linear Model)     :   0.8773
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1424  (months      )
   Biowin4 (Primary Survey Model) :   3.6225  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4825
   Biowin6 (MITI Non-Linear Model):   0.1495
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0596
 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):  2.64E-011 Pa (1.98E-013 mm Hg)
  Log Koa (Koawin est  ): 17.124
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E+005 
       Octanol/air (Koa) model:  3.27E+004 
   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 = 100.8400 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.273 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    :  151.4
      Log Koc:  2.180 

 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 = -0.205 (BCF = 0.6238)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  9.88E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.222E+014  hours   (5.093E+012 days)
    Half-Life from Model Lake : 1.333E+015  hours   (5.556E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       0.000637        2.3          1000       
   Water     29.4            1.44e+003    1000       
   Soil      70.5            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.65e+003 hr

    Click to predict properties on the Chemicalize site


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