ChemSpider 2D Image | MFCD03861375 | C28H28N2O6

MFCD03861375

  • Molecular FormulaC28H28N2O6
  • Average mass488.532 Da
  • Monoisotopic mass488.194733 Da
  • ChemSpider ID11969479

More details:

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

2H-Pyrrol-2-one, 4-(3,4-dimethoxybenzoyl)-1,5-dihydro-3-hydroxy-5-(4-propoxyphenyl)-1-(3-pyridinylmethyl)- [ACD/Index Name]
4-(3,4-Dimethoxybenzoyl)-3-hydroxy-5-(4-propoxyphenyl)-1-(3-pyridinylmethyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
4-(3,4-Dimethoxybenzoyl)-3-hydroxy-5-(4-propoxyphenyl)-1-(3-pyridinylmethyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
4-(3,4-Diméthoxybenzoyl)-3-hydroxy-5-(4-propoxyphényl)-1-(3-pyridinylméthyl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
4-(3,4-Dimethoxybenzoyl)-3-hydroxy-5-(4-propoxyphenyl)-1-(pyridin-3-ylmethyl)-1,5-dihydro-2H-pyrrol-2-one
618080-69-6 [RN]
MFCD03861375
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
4-(3,4-Dimethoxybenzoyl)-3-hydroxy-5-(4-propoxyphenyl)-1-(pyridin-3-ylmethyl)-1H-pyrrol-2(5H)-one
4-(3,4-dimethoxybenzoyl)-3-hydroxy-5-(4-propoxyphenyl)-1-[(pyridin-3-yl)methyl]-2,5-dihydro-1H-pyrrol-2-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: 717.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 110.1±3.0 kJ/mol
    Flash Point: 387.8±32.9 °C
    Index of Refraction: 1.622
    Molar Refractivity: 134.0±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.32
    ACD/LogD (pH 5.5): 1.91
    ACD/BCF (pH 5.5): 9.05
    ACD/KOC (pH 5.5): 81.11
    ACD/LogD (pH 7.4): 0.23
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.67
    Polar Surface Area: 98 Å2
    Polarizability: 53.1±0.5 10-24cm3
    Surface Tension: 57.1±3.0 dyne/cm
    Molar Volume: 380.3±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  673.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.68E-019  (Modified Grain method)
    Subcooled liquid VP: 6.54E-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):  111.9
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5872 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 :   4.78E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.837E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -18.709  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.259
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1318
   Biowin2 (Non-Linear Model)     :   0.9894
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8143  (months      )
   Biowin4 (Primary Survey Model) :   3.6682  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3414
   Biowin6 (MITI Non-Linear Model):   0.0488
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0265
 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):  8.72E-014 Pa (6.54E-016 mm Hg)
  Log Koa (Koawin est  ): 21.259
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.44E+007 
       Octanol/air (Koa) model:  4.46E+008 
   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 =  93.3916 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.374 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    :  6.359E+004
      Log Koc:  4.803 

 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 = 0.425 (BCF = 2.662)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  4.78E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.707E+017  hours   (1.128E+016 days)
    Half-Life from Model Lake : 2.953E+018  hours   (1.231E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       8e-005          2.47         1000       
   Water     14.1            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  0.133           1.3e+004     0          
     Persistence Time: 2.41e+003 hr

    Click to predict properties on the Chemicalize site


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