ChemSpider 2D Image | 3-Hydroxy-5-(4-isopropylphenyl)-4-(4-methoxybenzoyl)-1-[3-(4-morpholinyl)propyl]-1,5-dihydro-2H-pyrrol-2-one | C28H34N2O5

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

  • Molecular FormulaC28H34N2O5
  • Average mass478.580 Da
  • Monoisotopic mass478.246765 Da
  • ChemSpider ID12232796

More details:






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

2H-Pyrrol-2-one, 1,5-dihydro-3-hydroxy-4-(4-methoxybenzoyl)-5-[4-(1-methylethyl)phenyl]-1-[3-(4-morpholinyl)propyl]- [ACD/Index Name]
3-Hydroxy-5-(4-isopropylphenyl)-4-(4-methoxybenzoyl)-1-[3-(4-morpholinyl)propyl]-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
3-Hydroxy-5-(4-isopropylphenyl)-4-(4-methoxybenzoyl)-1-[3-(4-morpholinyl)propyl]-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
3-Hydroxy-5-(4-isopropylphényl)-4-(4-méthoxybenzoyl)-1-[3-(4-morpholinyl)propyl]-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
3-Hydroxy-5-(4-isopropylphenyl)-4-(4-methoxybenzoyl)-1-[3-(morpholin-4-yl)propyl]-1,5-dihydro-2H-pyrrol-2-one
371135-48-7 [RN]
3-hydroxy-4-(4-methoxybenzoyl)-1-[3-(morpholin-4-yl)propyl]-5-[4-(propan-2-yl)phenyl]-2,5-dihydro-1H-pyrrol-2-one
3-hydroxy-4-[(4-methoxyphenyl)carbonyl]-1-[3-(morpholin-4-yl)propyl]-5-[4-(propan-2-yl)phenyl]-1,5-dihydro-2H-pyrrol-2-one
3-hydroxy-4-[(4-methoxyphenyl)carbonyl]-5-[4-(methylethyl)phenyl]-1-(3-morpholin-4-ylpropyl)-3-pyrrolin-2-one
3-hydroxy-5-(4-isopropylphenyl)-4-(4-methoxybenzoyl)-1-(3-morpholinopropyl)-1H-pyrrol-2(5H)-one

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 673.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 103.9±3.0 kJ/mol
    Flash Point: 361.2±31.5 °C
    Index of Refraction: 1.590
    Molar Refractivity: 133.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.19
    ACD/LogD (pH 5.5): 0.76
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.25
    ACD/LogD (pH 7.4): 0.46
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.60
    Polar Surface Area: 79 Å2
    Polarizability: 53.1±0.5 10-24cm3
    Surface Tension: 49.7±3.0 dyne/cm
    Molar Volume: 396.5±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) =  2.66
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  648.01  (Adapted Stein & Brown method)
        Melting Pt (deg C):  281.74  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.37E-018  (Modified Grain method)
        Subcooled liquid VP: 4.4E-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):  5.217
           log Kow used: 2.66 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  36.055 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 :   8.54E-020  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.689E-019 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.66  (KowWin est)
      Log Kaw used:  -17.457  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  20.117
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5294
       Biowin2 (Non-Linear Model)     :   0.0370
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8284  (months      )
       Biowin4 (Primary Survey Model) :   3.1808  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0803
       Biowin6 (MITI Non-Linear Model):   0.0120
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.5975
     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):  5.87E-013 Pa (4.4E-015 mm Hg)
      Log Koa (Koawin est  ): 20.117
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  5.11E+006 
           Octanol/air (Koa) model:  3.21E+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 = 219.6056 E-12 cm3/molecule-sec
          Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.584 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    :  3186
          Log Koc:  3.503 
    
     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 = 0.511 (BCF = 3.241)
           log Kow used: 2.66 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.54E-020 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:   1.5E+016  hours   (6.249E+014 days)
        Half-Life from Model Lake : 1.636E+017  hours   (6.817E+015 days)
    
     Removal In Wastewater Treatment:
        Total removal:               3.64  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     3.54  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       0.00019         1.12         1000       
       Water     13              1.44e+003    1000       
       Soil      86.8            2.88e+003    1000       
       Sediment  0.153           1.3e+004     0          
         Persistence Time: 2.48e+003 hr
    
    
    
    
                        

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