ChemSpider 2D Image | 1-[2-(Dimethylamino)ethyl]-3-hydroxy-5-(4-methoxyphenyl)-4-(3-methyl-4-propoxybenzoyl)-1,5-dihydro-2H-pyrrol-2-one | C26H32N2O5

1-[2-(Dimethylamino)ethyl]-3-hydroxy-5-(4-methoxyphenyl)-4-(3-methyl-4-propoxybenzoyl)-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC26H32N2O5
  • Average mass452.543 Da
  • Monoisotopic mass452.231110 Da
  • ChemSpider ID12233081

More details:






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

1-[2-(Dimethylamino)ethyl]-3-hydroxy-5-(4-methoxyphenyl)-4-(3-methyl-4-propoxybenzoyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
1-[2-(Dimethylamino)ethyl]-3-hydroxy-5-(4-methoxyphenyl)-4-(3-methyl-4-propoxybenzoyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
1-[2-(Diméthylamino)éthyl]-3-hydroxy-5-(4-méthoxyphényl)-4-(3-méthyl-4-propoxybenzoyl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
2H-Pyrrol-2-one, 1-[2-(dimethylamino)ethyl]-1,5-dihydro-3-hydroxy-5-(4-methoxyphenyl)-4-(3-methyl-4-propoxybenzoyl)- [ACD/Index Name]
1-(2-(dimethylamino)ethyl)-3-hydroxy-5-(4-methoxyphenyl)-4-(3-methyl-4-propoxybenzoyl)-1H-pyrrol-2(5H)-one
1-[2-(dimethylamino)ethyl]-3-hydroxy-5-(4-methoxyphenyl)-4-(3-methyl-4-propoxybenzoyl)-2,5-dihydro-1H-pyrrol-2-one
1-[2-(dimethylamino)ethyl]-3-hydroxy-5-(4-methoxyphenyl)-4-[(3-methyl-4-propoxyphenyl)carbonyl]-1,5-dihydro-2H-pyrrol-2-one
1-[2-(dimethylamino)ethyl]-3-hydroxy-5-(4-methoxyphenyl)-4-[(3-methyl-4-propoxyphenyl)carbonyl]-3-pyrrolin-2-one
440092-85-3 [RN]
C26H32N2O5

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 640.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.4±3.0 kJ/mol
Flash Point: 341.1±31.5 °C
Index of Refraction: 1.586
Molar Refractivity: 127.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.56
ACD/LogD (pH 5.5): 0.89
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.10
ACD/LogD (pH 7.4): 0.90
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.32
Polar Surface Area: 79 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 378.9±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) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  618.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.36E-017  (Modified Grain method)
    Subcooled liquid VP: 3.88E-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):  6.917
       log Kow used: 2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.3995 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.55E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.197E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -16.644  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.354
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0210
   Biowin2 (Non-Linear Model)     :   0.9421
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8365  (months      )
   Biowin4 (Primary Survey Model) :   3.3052  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3655
   Biowin6 (MITI Non-Linear Model):   0.0571
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9308
 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):  5.17E-012 Pa (3.88E-014 mm Hg)
  Log Koa (Koawin est  ): 19.354
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.8E+005 
       Octanol/air (Koa) model:  5.55E+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 = 178.9467 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.717 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    :  3365
      Log Koc:  3.527 

 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 = 0.549 (BCF = 3.542)
       log Kow used: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  5.55E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.244E+015  hours   (9.351E+013 days)
    Half-Life from Model Lake : 2.448E+016  hours   (1.02E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               3.86  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.75  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       0.000128        1.35         1000       
   Water     12.6            1.44e+003    1000       
   Soil      87.3            2.88e+003    1000       
   Sediment  0.164           1.3e+004     0          
     Persistence Time: 2.52e+003 hr




                    

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