ChemSpider 2D Image | 4-(4-Butoxy-2-methylbenzoyl)-1-[3-(dimethylamino)propyl]-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1,5-dihydro-2H-pyrrol-2-one | C28H36N2O6

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

  • Molecular FormulaC28H36N2O6
  • Average mass496.595 Da
  • Monoisotopic mass496.257324 Da
  • ChemSpider ID12233401

More details:

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

2H-Pyrrol-2-one, 4-(4-butoxy-2-methylbenzoyl)-1-[3-(dimethylamino)propyl]-1,5-dihydro-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)- [ACD/Index Name]
4-(4-Butoxy-2-methylbenzoyl)-1-[3-(dimethylamino)propyl]-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
4-(4-Butoxy-2-methylbenzoyl)-1-[3-(dimethylamino)propyl]-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
4-(4-Butoxy-2-méthylbenzoyl)-1-[3-(diméthylamino)propyl]-3-hydroxy-5-(4-hydroxy-3-méthoxyphényl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
1-[3-(dimethylamino)propyl]-4-[(4-butoxy-2-methylphenyl)carbonyl]-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-3-pyrrolin-2-one
4-(4-butoxy-2-methylbenzoyl)-1-(3-(dimethylamino)propyl)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1H-pyrrol-2(5H)-one
4-(4-butoxy-2-methylbenzoyl)-1-[3-(dimethylamino)propyl]-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-2,5-dihydro-1H-pyrrol-2-one
4-[(4-butoxy-2-methylphenyl)carbonyl]-1-[3-(dimethylamino)propyl]-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1,5-dihydro-2H-pyrrol-2-one
442567-03-5 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 692.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 106.6±3.0 kJ/mol
    Flash Point: 372.8±31.5 °C
    Index of Refraction: 1.589
    Molar Refractivity: 138.3±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 0
    ACD/LogP: 4.27
    ACD/LogD (pH 5.5): 0.69
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.97
    ACD/LogD (pH 7.4): 0.71
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.20
    Polar Surface Area: 100 Å2
    Polarizability: 54.8±0.5 10-24cm3
    Surface Tension: 51.2±3.0 dyne/cm
    Molar Volume: 410.3±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  676.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.37E-019  (Modified Grain method)
    Subcooled liquid VP: 5.44E-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):  2.236
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.094 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 :   1.02E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.569E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -20.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.340
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2243
   Biowin2 (Non-Linear Model)     :   0.9927
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0938  (months      )
   Biowin4 (Primary Survey Model) :   3.5504  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3892
   Biowin6 (MITI Non-Linear Model):   0.0548
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0204
 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):  7.25E-014 Pa (5.44E-016 mm Hg)
  Log Koa (Koawin est  ): 23.340
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.14E+007 
       Octanol/air (Koa) model:  5.37E+010 
   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 = 218.7901 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.587 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
   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    :  1.893E+004
      Log Koc:  4.277 

 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 = 0.739 (BCF = 5.478)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.279E+019  hours   (5.33E+017 days)
    Half-Life from Model Lake : 1.395E+020  hours   (5.814E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       1.87e-006       1.12         1000       
   Water     10.9            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  0.249           1.3e+004     0          
     Persistence Time: 2.66e+003 hr

    Click to predict properties on the Chemicalize site


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