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Search term: MF = 'C_{27}H_{33}NO_{6}'
ChemSpider 2D Image | 4-(4-Ethoxybenzoyl)-3-hydroxy-1-(2-methoxyethyl)-5-[3-(3-methylbutoxy)phenyl]-1,5-dihydro-2H-pyrrol-2-one | C27H33NO6

4-(4-Ethoxybenzoyl)-3-hydroxy-1-(2-methoxyethyl)-5-[3-(3-methylbutoxy)phenyl]-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC27H33NO6
  • Average mass467.554 Da
  • Monoisotopic mass467.230774 Da
  • ChemSpider ID12218092

More details:

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

2H-Pyrrol-2-one, 4-(4-ethoxybenzoyl)-1,5-dihydro-3-hydroxy-1-(2-methoxyethyl)-5-[3-(3-methylbutoxy)phenyl]- [ACD/Index Name]
4-(4-Ethoxybenzoyl)-3-hydroxy-1-(2-methoxyethyl)-5-[3-(3-methylbutoxy)phenyl]-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
4-(4-Ethoxybenzoyl)-3-hydroxy-1-(2-methoxyethyl)-5-[3-(3-methylbutoxy)phenyl]-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
4-(4-Éthoxybenzoyl)-3-hydroxy-1-(2-méthoxyéthyl)-5-[3-(3-méthylbutoxy)phényl]-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
4-(4-ethoxybenzoyl)-3-hydroxy-1-(2-methoxyethyl)-5-[3-(3-methylbutoxy)phenyl]-2,5-dihydro-1H-pyrrol-2-one
4-(4-ethoxybenzoyl)-3-hydroxy-5-(3-(isopentyloxy)phenyl)-1-(2-methoxyethyl)-1H-pyrrol-2(5H)-one
4-(4-ethoxybenzoyl)-3-hydroxy-5-[3-(isopentyloxy)phenyl]-1-(2-methoxyethyl)-1,5-dihydro-2H-pyrrol-2-one
4-[(4-ethoxyphenyl)carbonyl]-3-hydroxy-1-(2-methoxyethyl)-5-[3-(3-methylbutoxy)phenyl]-1,5-dihydro-2H-pyrrol-2-one
4-[(4-ethoxyphenyl)carbonyl]-3-hydroxy-1-(2-methoxyethyl)-5-[3-(3-methylbutoxy)phenyl]-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±0.0 g/cm3
    Boiling Point: 641.2±0.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.0 mmHg at 25°C
    Enthalpy of Vaporization: 99.5±0.0 kJ/mol
    Flash Point: 341.6±0.0 °C
    Index of Refraction: 1.570
    Molar Refractivity: 129.6±0.0 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 1
    ACD/LogP: 5.36
    ACD/LogD (pH 5.5): 4.32
    ACD/BCF (pH 5.5): 639.38
    ACD/KOC (pH 5.5): 1796.31
    ACD/LogD (pH 7.4): 2.56
    ACD/BCF (pH 7.4): 11.03
    ACD/KOC (pH 7.4): 30.99
    Polar Surface Area: 85 Å2
    Polarizability: 51.4±0.0 10-24cm3
    Surface Tension: 47.3±0.0 dyne/cm
    Molar Volume: 395.1±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  623.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.25E-017  (Modified Grain method)
    Subcooled liquid VP: 2.62E-014 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):  0.9829
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.51112 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 :   2.78E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.286E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -14.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.534
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8171
   Biowin2 (Non-Linear Model)     :   0.6884
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1243  (months      )
   Biowin4 (Primary Survey Model) :   3.6303  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3726
   Biowin6 (MITI Non-Linear Model):   0.0861
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9767
 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):  3.49E-012 Pa (2.62E-014 mm Hg)
  Log Koa (Koawin est  ): 18.534
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.59E+005 
       Octanol/air (Koa) model:  8.39E+005 
   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 = 145.4892 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.882 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    :  888.4
      Log Koc:  2.949 

 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 = 1.228 (BCF = 16.89)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.554E+013  hours   (1.897E+012 days)
    Half-Life from Model Lake : 4.968E+014  hours   (2.07E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       0.00713         1.64         1000       
   Water     9.83            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  1.06            1.3e+004     0          
     Persistence Time: 2.55e+003 hr

    Click to predict properties on the Chemicalize site


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