ChemSpider 2D Image | 3-Hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(4-methoxybenzoyl)-1-(2-methoxyethyl)-1,5-dihydro-2H-pyrrol-2-one | C22H23NO7

3-Hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(4-methoxybenzoyl)-1-(2-methoxyethyl)-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC22H23NO7
  • Average mass413.421 Da
  • Monoisotopic mass413.147461 Da
  • ChemSpider ID12234343

More details:

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

2H-Pyrrol-2-one, 1,5-dihydro-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(4-methoxybenzoyl)-1-(2-methoxyethyl)- [ACD/Index Name]
3-Hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(4-methoxybenzoyl)-1-(2-methoxyethyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
3-Hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(4-methoxybenzoyl)-1-(2-methoxyethyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
3-Hydroxy-5-(4-hydroxy-3-méthoxyphényl)-4-(4-méthoxybenzoyl)-1-(2-méthoxyéthyl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
(4Z)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
371136-03-7 [RN]
3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-(2-methoxyethyl)-4-[(4-methoxyphenyl)carbonyl]-1,5-dihydro-2H-pyrrol-2-one
3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-(2-methoxyethyl)-4-[(4-methoxyphenyl)carbonyl]-2,5-dihydro-1H-pyrrol-2-one
3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-(2-methoxyethyl)-4-[(4-methoxyphenyl)carbonyl]-3-pyrrolin-2-one
3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(4-methoxybenzoyl)-1-(2-methoxyethyl)-1H-pyrrol-2(5H)-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 643.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 99.8±3.0 kJ/mol
    Flash Point: 343.1±31.5 °C
    Index of Refraction: 1.615
    Molar Refractivity: 108.4±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.94
    ACD/LogD (pH 5.5): 0.30
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 11.63
    ACD/LogD (pH 7.4): -1.47
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 106 Å2
    Polarizability: 43.0±0.5 10-24cm3
    Surface Tension: 56.9±3.0 dyne/cm
    Molar Volume: 310.6±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) =  0.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-016  (Modified Grain method)
    Subcooled liquid VP: 8.52E-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):  991.1
       log Kow used: 0.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3712.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ketones
       Acrylamides
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.01E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.164E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.48  (KowWin est)
  Log Kaw used:  -19.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.023
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9587
   Biowin2 (Non-Linear Model)     :   0.9220
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3003  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7481  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4917
   Biowin6 (MITI Non-Linear Model):   0.1626
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6331
 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):  1.14E-011 Pa (8.52E-014 mm Hg)
  Log Koa (Koawin est  ): 20.023
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.64E+005 
       Octanol/air (Koa) model:  2.59E+007 
   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 = 111.4700 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.151 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    :  82.11
      Log Koc:  1.914 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.48 (estimated)

 Volatilization from Water:
    Henry LC:  7.01E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.698E+018  hours   (7.076E+016 days)
    Half-Life from Model Lake : 1.853E+019  hours   (7.719E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.81e-007       2.1          1000       
   Water     44.5            900          1000       
   Soil      55.4            1.8e+003     1000       
   Sediment  0.0879          8.1e+003     0          
     Persistence Time: 999 hr

    Click to predict properties on the Chemicalize site


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