ChemSpider 2D Image | 1-[3-(Dimethylamino)propyl]-3-hydroxy-5-(4-isopropylphenyl)-4-(4-methoxybenzoyl)-1,5-dihydro-2H-pyrrol-2-one | C26H32N2O4

1-[3-(Dimethylamino)propyl]-3-hydroxy-5-(4-isopropylphenyl)-4-(4-methoxybenzoyl)-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC26H32N2O4
  • Average mass436.543 Da
  • Monoisotopic mass436.236206 Da
  • ChemSpider ID12232756

More details:

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

1-[3-(Dimethylamino)propyl]-3-hydroxy-5-(4-isopropylphenyl)-4-(4-methoxybenzoyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
1-[3-(Dimethylamino)propyl]-3-hydroxy-5-(4-isopropylphenyl)-4-(4-methoxybenzoyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
1-[3-(Diméthylamino)propyl]-3-hydroxy-5-(4-isopropylphényl)-4-(4-méthoxybenzoyl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
2H-Pyrrol-2-one, 1-[3-(dimethylamino)propyl]-1,5-dihydro-3-hydroxy-4-(4-methoxybenzoyl)-5-[4-(1-methylethyl)phenyl]- [ACD/Index Name]
(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
1-(3-(dimethylamino)propyl)-3-hydroxy-5-(4-isopropylphenyl)-4-(4-methoxybenzoyl)-1H-pyrrol-2(5H)-one
1-[3-(dimethylamino)propyl]-3-hydroxy-4-(4-methoxybenzoyl)-5-[4-(propan-2-yl)phenyl]-2,5-dihydro-1H-pyrrol-2-one
1-[3-(dimethylamino)propyl]-3-hydroxy-4-[(4-methoxyphenyl)carbonyl]-5-[4-(methylethyl)phenyl]-3-pyrrolin-2-one
1-[3-(dimethylamino)propyl]-3-hydroxy-4-[(4-methoxyphenyl)carbonyl]-5-[4-(propan-2-yl)phenyl]-1,5-dihydro-2H-pyrrol-2-one
1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 613.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.7±3.0 kJ/mol
    Flash Point: 324.8±31.5 °C
    Index of Refraction: 1.588
    Molar Refractivity: 125.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.58
    ACD/LogD (pH 5.5): 0.90
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.18
    ACD/LogD (pH 7.4): 0.93
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.51
    Polar Surface Area: 70 Å2
    Polarizability: 49.6±0.5 10-24cm3
    Surface Tension: 48.4±3.0 dyne/cm
    Molar Volume: 372.2±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.3E-016  (Modified Grain method)
    Subcooled liquid VP: 1.55E-013 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):  4.5
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.3799 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 :   1.25E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.489E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -15.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8967
   Biowin2 (Non-Linear Model)     :   0.6831
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9299  (months      )
   Biowin4 (Primary Survey Model) :   3.2511  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1258
   Biowin6 (MITI Non-Linear Model):   0.0180
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0194
 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):  2.07E-011 Pa (1.55E-013 mm Hg)
  Log Koa (Koawin est  ): 18.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.45E+005 
       Octanol/air (Koa) model:  5.4E+005 
   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 = 147.3162 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.871 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    :  7656
      Log Koc:  3.884 

 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 = 0.809 (BCF = 6.434)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.786E+013  hours   (4.078E+012 days)
    Half-Life from Model Lake : 1.068E+015  hours   (4.448E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       0.000632        1.63         1000       
   Water     10.6            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.298           1.3e+004     0          
     Persistence Time: 2.68e+003 hr

    Click to predict properties on the Chemicalize site


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