ChemSpider 2D Image | 4-(4-Ethoxybenzoyl)-5-(4-ethoxy-3-methoxyphenyl)-3-hydroxy-1-(3-methoxypropyl)-1,5-dihydro-2H-pyrrol-2-one | C26H31NO7

4-(4-Ethoxybenzoyl)-5-(4-ethoxy-3-methoxyphenyl)-3-hydroxy-1-(3-methoxypropyl)-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC26H31NO7
  • Average mass469.527 Da
  • Monoisotopic mass469.210052 Da
  • ChemSpider ID11019242

More details:

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

2H-Pyrrol-2-one, 4-(4-ethoxybenzoyl)-5-(4-ethoxy-3-methoxyphenyl)-1,5-dihydro-3-hydroxy-1-(3-methoxypropyl)- [ACD/Index Name]
4-(4-Ethoxybenzoyl)-5-(4-ethoxy-3-methoxyphenyl)-3-hydroxy-1-(3-methoxypropyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
4-(4-Ethoxybenzoyl)-5-(4-ethoxy-3-methoxyphenyl)-3-hydroxy-1-(3-methoxypropyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
4-(4-Éthoxybenzoyl)-5-(4-éthoxy-3-méthoxyphényl)-3-hydroxy-1-(3-méthoxypropyl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
5-(4-ethoxy-3-methoxyphenyl)-4-(4-ethoxybenzoyl)-3-hydroxy-1-(3-methoxypropyl)-1H-pyrrol-2(5H)-one
5-(4-ethoxy-3-methoxyphenyl)-4-(4-ethoxybenzoyl)-3-hydroxy-1-(3-methoxypropyl)-2,5-dihydro-1H-pyrrol-2-one
5-(4-ethoxy-3-methoxyphenyl)-4-[(4-ethoxyphenyl)carbonyl]-3-hydroxy-1-(3-methoxypropyl)-1,5-dihydro-2H-pyrrol-2-one
5-(4-ethoxy-3-methoxyphenyl)-4-[(4-ethoxyphenyl)carbonyl]-3-hydroxy-1-(3-methoxypropyl)-2,5-dihydro-1H-pyrrol-2-one
5-(4-ethoxy-3-methoxyphenyl)-4-[(4-ethoxyphenyl)carbonyl]-3-hydroxy-1-(3-methoxypropyl)-3-pyrrolin-2-one
519010-81-2 [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: 648.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.5±3.0 kJ/mol
Flash Point: 346.0±31.5 °C
Index of Refraction: 1.573
Molar Refractivity: 127.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 10.06
ACD/KOC (pH 5.5): 92.01
ACD/LogD (pH 7.4): 0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.59
Polar Surface Area: 95 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 385.7±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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  631.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.76E-017  (Modified Grain method)
    Subcooled liquid VP: 1.52E-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):  13.44
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.709 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 :   9.33E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.269E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -16.419  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.669
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9481
   Biowin2 (Non-Linear Model)     :   0.9532
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0618  (months      )
   Biowin4 (Primary Survey Model) :   3.7046  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6044
   Biowin6 (MITI Non-Linear Model):   0.2467
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5374
 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):  2.03E-012 Pa (1.52E-014 mm Hg)
  Log Koa (Koawin est  ): 18.669
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.48E+006 
       Octanol/air (Koa) model:  1.15E+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 = 127.1839 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.009 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    :  995.4
      Log Koc:  2.998 

 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 = 0.192 (BCF = 1.557)
       log Kow used: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  9.33E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.36E+015  hours   (5.666E+013 days)
    Half-Life from Model Lake : 1.483E+016  hours   (6.181E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.55  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  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       0.000664        1.86         1000       
   Water     18.3            1.44e+003    1000       
   Soil      81.6            2.88e+003    1000       
   Sediment  0.102           1.3e+004     0          
     Persistence Time: 2.12e+003 hr

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