ChemSpider 2D Image | 3-Hydroxy-1-(3-methoxypropyl)-4-(4-methylbenzoyl)-5-(3-phenoxyphenyl)-1,5-dihydro-2H-pyrrol-2-one | C28H27NO5

3-Hydroxy-1-(3-methoxypropyl)-4-(4-methylbenzoyl)-5-(3-phenoxyphenyl)-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC28H27NO5
  • Average mass457.518 Da
  • Monoisotopic mass457.188934 Da
  • ChemSpider ID12233668

More details:

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

2H-Pyrrol-2-one, 1,5-dihydro-3-hydroxy-1-(3-methoxypropyl)-4-(4-methylbenzoyl)-5-(3-phenoxyphenyl)- [ACD/Index Name]
3-Hydroxy-1-(3-methoxypropyl)-4-(4-methylbenzoyl)-5-(3-phenoxyphenyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
3-Hydroxy-1-(3-methoxypropyl)-4-(4-methylbenzoyl)-5-(3-phenoxyphenyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
3-Hydroxy-1-(3-méthoxypropyl)-4-(4-méthylbenzoyl)-5-(3-phénoxyphényl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
3-hydroxy-1-(3-methoxypropyl)-4-(4-methylbenzoyl)-5-(3-phenoxyphenyl)-1H-pyrrol-2(5H)-one
3-hydroxy-1-(3-methoxypropyl)-4-(4-methylbenzoyl)-5-(3-phenoxyphenyl)-2,5-dihydro-1H-pyrrol-2-one
3-hydroxy-1-(3-methoxypropyl)-4-[(4-methylphenyl)carbonyl]-5-(3-phenoxyphenyl)-1,5-dihydro-2H-pyrrol-2-one
3-hydroxy-1-(3-methoxypropyl)-4-[(4-methylphenyl)carbonyl]-5-(3-phenoxyphenyl)-2,5-dihydro-1H-pyrrol-2-one
3-hydroxy-1-(3-methoxypropyl)-4-[(4-methylphenyl)carbonyl]-5-(3-phenoxyphenyl)-3-pyrrolin-2-one
433327-30-1 [RN]

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

    Density: 1.2±0.0 g/cm3
    Boiling Point: 650.1±0.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.0 mmHg at 25°C
    Enthalpy of Vaporization: 100.7±0.0 kJ/mol
    Flash Point: 347.0±0.0 °C
    Index of Refraction: 1.620
    Molar Refractivity: 129.0±0.0 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 5.38
    ACD/LogD (pH 5.5): 4.34
    ACD/BCF (pH 5.5): 664.03
    ACD/KOC (pH 5.5): 1845.60
    ACD/LogD (pH 7.4): 2.58
    ACD/BCF (pH 7.4): 11.45
    ACD/KOC (pH 7.4): 31.84
    Polar Surface Area: 76 Å2
    Polarizability: 51.2±0.0 10-24cm3
    Surface Tension: 52.9±0.0 dyne/cm
    Molar Volume: 367.5±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  644.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.45E-018  (Modified Grain method)
    Subcooled liquid VP: 5.59E-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):  0.3852
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.44366 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 :   6.17E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.321E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -14.598  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.748
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8727
   Biowin2 (Non-Linear Model)     :   0.7433
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1517  (months      )
   Biowin4 (Primary Survey Model) :   3.5040  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2404
   Biowin6 (MITI Non-Linear Model):   0.0354
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4329
 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):  7.45E-013 Pa (5.59E-015 mm Hg)
  Log Koa (Koawin est  ): 18.748
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.03E+006 
       Octanol/air (Koa) model:  1.37E+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 =  71.6441 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.792 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    :  4545
      Log Koc:  3.658 

 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 = 1.652 (BCF = 44.85)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  6.17E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.03E+013  hours   (8.457E+011 days)
    Half-Life from Model Lake : 2.214E+014  hours   (9.226E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       0.0392          3.12         1000       
   Water     10.5            1.44e+003    1000       
   Soil      84.9            2.88e+003    1000       
   Sediment  4.54            1.3e+004     0          
     Persistence Time: 2.2e+003 hr

    Click to predict properties on the Chemicalize site


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