ChemSpider 2D Image | 1-[3-(Dibutylamino)propyl]-3-hydroxy-5-(3-hydroxyphenyl)-4-(4-methylbenzoyl)-1,5-dihydro-2H-pyrrol-2-one | C29H38N2O4

1-[3-(Dibutylamino)propyl]-3-hydroxy-5-(3-hydroxyphenyl)-4-(4-methylbenzoyl)-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC29H38N2O4
  • Average mass478.623 Da
  • Monoisotopic mass478.283173 Da
  • ChemSpider ID12549172

More details:

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

1-[3-(Dibutylamino)propyl]-3-hydroxy-5-(3-hydroxyphenyl)-4-(4-methylbenzoyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
1-[3-(Dibutylamino)propyl]-3-hydroxy-5-(3-hydroxyphenyl)-4-(4-methylbenzoyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
1-[3-(Dibutylamino)propyl]-3-hydroxy-5-(3-hydroxyphényl)-4-(4-méthylbenzoyl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
2H-Pyrrol-2-one, 1-[3-(dibutylamino)propyl]-1,5-dihydro-3-hydroxy-5-(3-hydroxyphenyl)-4-(4-methylbenzoyl)- [ACD/Index Name]
(4Z)-1-[3-(dibutylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
1-(3-(dibutylamino)propyl)-3-hydroxy-5-(3-hydroxyphenyl)-4-(4-methylbenzoyl)-1H-pyrrol-2(5H)-one
1-(3-Dibutylamino-propyl)-3-hydroxy-5-(3-hydroxy-phenyl)-4-(4-methyl-benzoyl)-1,5-dihydro-pyrrol-2-one
1-[3-(DIBUTYLAMINO)PROPYL]-3-HYDROXY-5-(3-HYDROXYPHENYL)-4-(4-METHYLBENZOYL)-5H-PYRROL-2-ONE
1-[3-(dibutylamino)propyl]-3-hydroxy-5-(3-hydroxyphenyl)-4-[(4-methylphenyl)carbonyl]-1,5-dihydro-2H-pyrrol-2-one
1-[3-(dibutylamino)propyl]-3-hydroxy-5-(3-hydroxyphenyl)-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: 666.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 102.9±3.0 kJ/mol
    Flash Point: 356.7±31.5 °C
    Index of Refraction: 1.589
    Molar Refractivity: 138.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 1
    ACD/LogP: 5.99
    ACD/LogD (pH 5.5): 1.81
    ACD/BCF (pH 5.5): 3.45
    ACD/KOC (pH 5.5): 16.15
    ACD/LogD (pH 7.4): 1.84
    ACD/BCF (pH 7.4): 3.66
    ACD/KOC (pH 7.4): 17.12
    Polar Surface Area: 81 Å2
    Polarizability: 55.1±0.5 10-24cm3
    Surface Tension: 51.0±3.0 dyne/cm
    Molar Volume: 411.8±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  663.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-018  (Modified Grain method)
    Subcooled liquid VP: 1.37E-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):  0.5077
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3549 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 :   6.81E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.985E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -17.555  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.085
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0775
   Biowin2 (Non-Linear Model)     :   0.9254
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5481  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6911  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2161
   Biowin6 (MITI Non-Linear Model):   0.0298
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6479
 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):  1.83E-013 Pa (1.37E-015 mm Hg)
  Log Koa (Koawin est  ): 22.085
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64E+007 
       Octanol/air (Koa) model:  2.99E+009 
   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 = 227.3233 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.565 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    :  2.468E+005
      Log Koc:  5.392 

 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 = 0.946 (BCF = 8.823)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  6.81E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.881E+016  hours   (7.837E+014 days)
    Half-Life from Model Lake : 2.052E+017  hours   (8.55E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       0.000628        1.08         1000       
   Water     10              900          1000       
   Soil      82              1.8e+003     1000       
   Sediment  8.03            8.1e+003     0          
     Persistence Time: 1.98e+003 hr

    Click to predict properties on the Chemicalize site


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