5-(2,4-Dimethoxyphenyl)-3-hydroxy-4-(4-methoxy-3-methylbenzoyl)-1-(3-pyridinylmethyl)-1,5-dihydro-2H-pyrrol-2-one

Molecular FormulaC₂₇H₂₆N₂O₆
Average mass474.505 Da
Monoisotopic mass474.179077 Da
ChemSpider ID12233991

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Names and Synonyms

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

2H-Pyrrol-2-one, 5-(2,4-dimethoxyphenyl)-1,5-dihydro-3-hydroxy-4-(4-methoxy-3-methylbenzoyl)-1-(3-pyridinylmethyl)- [ACD/Index Name]

5-(2,4-Dimethoxyphenyl)-3-hydroxy-4-(4-methoxy-3-methylbenzoyl)-1-(3-pyridinylmethyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]

5-(2,4-Dimethoxyphenyl)-3-hydroxy-4-(4-methoxy-3-methylbenzoyl)-1-(3-pyridinylmethyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]

5-(2,4-Diméthoxyphényl)-3-hydroxy-4-(4-méthoxy-3-méthylbenzoyl)-1-(3-pyridinylméthyl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]

5-(2,4-Dimethoxyphenyl)-3-hydroxy-4-(4-methoxy-3-methylbenzoyl)-1-(pyridin-3-ylmethyl)-1,5-dihydro-2H-pyrrol-2-one

433305-98-7 [RN]

5-(2,4-dimethoxyphenyl)-3-hydroxy-4-(4-methoxy-3-methylbenzoyl)-1-(pyridin-3-ylmethyl)-1H-pyrrol-2(5H)-one

5-(2,4-dimethoxyphenyl)-3-hydroxy-4-(4-methoxy-3-methylbenzoyl)-1-[(pyridin-3-yl)methyl]-2,5-dihydro-1H-pyrrol-2-one

5-(2,4-dimethoxyphenyl)-3-hydroxy-4-[(4-methoxy-3-methylphenyl)carbonyl]-1-(3-pyridylmethyl)-3-pyrrolin-2-one

5-(2,4-dimethoxyphenyl)-3-hydroxy-4-[(4-methoxy-3-methylphenyl)carbonyl]-1-(pyridin-3-ylmethyl)-1,5-dihydro-2H-pyrrol-2-one

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:	1.3±0.1 g/cm³
Boiling Point:	713.7±60.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization:	109.5±3.0 kJ/mol
Flash Point:	385.4±32.9 °C
Index of Refraction:	1.631
Molar Refractivity:	129.5±0.3 cm³
#H bond acceptors:	8
#H bond donors:	1
#Freely Rotating Bonds:	8
#Rule of 5 Violations:	0

ACD/LogP:	3.44
ACD/LogD (pH 5.5):	1.91
ACD/BCF (pH 5.5):	9.06
ACD/KOC (pH 5.5):	81.18
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:	51.4±0.5 10^-24cm³
Surface Tension:	58.1±3.0 dyne/cm
Molar Volume:	363.5±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  662.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-018  (Modified Grain method)
    Subcooled liquid VP: 1.54E-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):  117
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.8889 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 :   2.99E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.819E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -18.913  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.543
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1932
   Biowin2 (Non-Linear Model)     :   0.9951
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7704  (months      )
   Biowin4 (Primary Survey Model) :   3.6199  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3176
   Biowin6 (MITI Non-Linear Model):   0.0378
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3548
 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):  2.05E-013 Pa (1.54E-015 mm Hg)
  Log Koa (Koawin est  ): 21.543
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.46E+007 
       Octanol/air (Koa) model:  8.57E+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 = 240.1598 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.534 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    :  3.091E+004
      Log Koc:  4.490 

 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 = 0.488 (BCF = 3.078)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.99E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.265E+017  hours   (1.777E+016 days)
    Half-Life from Model Lake : 4.653E+018  hours   (1.939E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       2.01e-005       1.02         1000       
   Water     13.3            1.44e+003    1000       
   Soil      86.6            2.88e+003    1000       
   Sediment  0.147           1.3e+004     0          
     Persistence Time: 2.47e+003 hr

Click to predict properties on the Chemicalize site

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5-(2,4-Dimethoxyphenyl)-3-hydroxy-4-(4-methoxy-3-methylbenzoyl)-1-(3-pyridinylmethyl)-1,5-dihydro-2H-pyrrol-2-one

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