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ChemSpider 2D Image | 5-(4-tert-butylphenyl)-3-hydroxy-4-(4-methoxybenzoyl)-1-(2-morpholinoethyl)-1H-pyrrol-2(5H)-one | C28H34N2O5

5-(4-tert-butylphenyl)-3-hydroxy-4-(4-methoxybenzoyl)-1-(2-morpholinoethyl)-1H-pyrrol-2(5H)-one

  • Molecular FormulaC28H34N2O5
  • Average mass478.580 Da
  • Monoisotopic mass478.246765 Da
  • ChemSpider ID10844335

More details:






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

2H-Pyrrol-2-one, 5-[4-(1,1-dimethylethyl)phenyl]-1,5-dihydro-3-hydroxy-4-(4-methoxybenzoyl)-1-[2-(4-morpholinyl)ethyl]- [ACD/Index Name]
3-Hydroxy-4-(4-methoxybenzoyl)-5-[4-(2-methyl-2-propanyl)phenyl]-1-[2-(4-morpholinyl)ethyl]-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
3-Hydroxy-4-(4-methoxybenzoyl)-5-[4-(2-methyl-2-propanyl)phenyl]-1-[2-(4-morpholinyl)ethyl]-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
3-Hydroxy-4-(4-méthoxybenzoyl)-5-[4-(2-méthyl-2-propanyl)phényl]-1-[2-(4-morpholinyl)éthyl]-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
5-(4-tert-butylphenyl)-3-hydroxy-4-(4-methoxybenzoyl)-1-(2-morpholinoethyl)-1H-pyrrol-2(5H)-one
5-(4-tert-butylphenyl)-3-hydroxy-4-(4-methoxybenzoyl)-1-[2-(4-morpholinyl)ethyl]-1,5-dihydro-2H-pyrrol-2-one
5-(4-tert-Butylphenyl)-3-hydroxy-4-(4-methoxybenzoyl)-1-[2-(morpholin-4-yl)ethyl]-1,5-dihydro-2H-pyrrol-2-one
5-(4-tert-butylphenyl)-3-hydroxy-4-[(4-methoxyphenyl)carbonyl]-1-[2-(morpholin-4-yl)ethyl]-1,5-dihydro-2H-pyrrol-2-one
5-(4-tert-butylphenyl)-3-hydroxy-4-[(4-methoxyphenyl)carbonyl]-1-[2-(morpholin-4-yl)ethyl]-2,5-dihydro-1H-pyrrol-2-one
5-[4-(tert-butyl)phenyl]-3-hydroxy-4-[(4-methoxyphenyl)carbonyl]-1-(2-morpholin-4-ylethyl)-3-pyrrolin-2-one

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

Density: 1.2±0.1 g/cm3
Boiling Point: 669.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 103.4±3.0 kJ/mol
Flash Point: 358.7±31.5 °C
Index of Refraction: 1.588
Molar Refractivity: 133.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.41
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 2.11
ACD/KOC (pH 5.5): 15.20
ACD/LogD (pH 7.4): 0.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.37
Polar Surface Area: 79 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 49.3±3.0 dyne/cm
Molar Volume: 396.6±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):  643.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.5E-018  (Modified Grain method)
    Subcooled liquid VP: 6.17E-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):  5.618
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.952 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]:  1.065E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -17.457  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.087
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2908
   Biowin2 (Non-Linear Model)     :   0.0038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6911  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0958  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1087
   Biowin6 (MITI Non-Linear Model):   0.0091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9560
 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):  8.23E-013 Pa (6.17E-015 mm Hg)
  Log Koa (Koawin est  ): 20.087
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.65E+006 
       Octanol/air (Koa) model:  3E+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 = 216.4027 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.593 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    :  2496
      Log Koc:  3.397 

 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 = 0.482 (BCF = 3.032)
       log Kow used: 2.63 (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:               3.52  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       6.41e-005       1.13         1000       
   Water     10.4            4.32e+003    1000       
   Soil      89.5            8.64e+003    1000       
   Sediment  0.122           3.89e+004    0          
     Persistence Time: 5.19e+003 hr




                    

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