ChemSpider 2D Image | 5-(4-tert-Butylphenyl)-3-hydroxy-1-(2-methoxyethyl)-4-(4-methylbenzoyl)-1,5-dihydro-2H-pyrrol-2-one | C25H29NO4

5-(4-tert-Butylphenyl)-3-hydroxy-1-(2-methoxyethyl)-4-(4-methylbenzoyl)-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC25H29NO4
  • Average mass407.502 Da
  • Monoisotopic mass407.209656 Da
  • ChemSpider ID11887815

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-1-(2-methoxyethyl)-4-(4-methylbenzoyl)- [ACD/Index Name]
3-Hydroxy-1-(2-methoxyethyl)-4-(4-methylbenzoyl)-5-[4-(2-methyl-2-propanyl)phenyl]-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
3-Hydroxy-1-(2-methoxyethyl)-4-(4-methylbenzoyl)-5-[4-(2-methyl-2-propanyl)phenyl]-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
3-Hydroxy-1-(2-méthoxyéthyl)-4-(4-méthylbenzoyl)-5-[4-(2-méthyl-2-propanyl)phényl]-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
5-(4-tert-Butylphenyl)-3-hydroxy-1-(2-methoxyethyl)-4-(4-methylbenzoyl)-1,5-dihydro-2H-pyrrol-2-one
5-(4-(tert-butyl)phenyl)-3-hydroxy-1-(2-methoxyethyl)-4-(4-methylbenzoyl)-1H-pyrrol-2(5H)-one
5-(4-tert-butylphenyl)-3-hydroxy-1-(2-methoxyethyl)-4-(4-methylbenzoyl)-2,5-dihydro-1H-pyrrol-2-one
5-(4-tert-butylphenyl)-3-hydroxy-1-(2-methoxyethyl)-4-[(4-methylphenyl)carbonyl]-1,5-dihydro-2H-pyrrol-2-one
5-(4-tert-butylphenyl)-3-hydroxy-1-(2-methoxyethyl)-4-[(4-methylphenyl)carbonyl]-2,5-dihydro-1H-pyrrol-2-one
5-[4-(tert-butyl)phenyl]-3-hydroxy-1-(2-methoxyethyl)-4-[(4-methylphenyl)carbonyl]-3-pyrrolin-2-one
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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: 588.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 92.4±3.0 kJ/mol
    Flash Point: 309.5±30.1 °C
    Index of Refraction: 1.585
    Molar Refractivity: 116.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.96
    ACD/LogD (pH 5.5): 2.81
    ACD/BCF (pH 5.5): 45.58
    ACD/KOC (pH 5.5): 271.24
    ACD/LogD (pH 7.4): 1.05
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.68
    Polar Surface Area: 67 Å2
    Polarizability: 46.1±0.5 10-24cm3
    Surface Tension: 48.0±3.0 dyne/cm
    Molar Volume: 347.1±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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.51E-015  (Modified Grain method)
    Subcooled liquid VP: 1.13E-012 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):  2.782
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1177 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 :   5.49E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.692E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -12.649  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.159
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4526
   Biowin2 (Non-Linear Model)     :   0.0180
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0863  (months      )
   Biowin4 (Primary Survey Model) :   3.3407  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1723
   Biowin6 (MITI Non-Linear Model):   0.0228
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9508
 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):  1.51E-010 Pa (1.13E-012 mm Hg)
  Log Koa (Koawin est  ): 16.159
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99E+004 
       Octanol/air (Koa) model:  3.54E+003 
   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 =  65.7735 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.951 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    :  1133
      Log Koc:  3.054 

 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 = 1.161 (BCF = 14.47)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  5.49E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.153E+011  hours   (8.97E+009 days)
    Half-Life from Model Lake : 2.349E+012  hours   (9.786E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       0.0238          3.36         1000       
   Water     10.5            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  0.926           1.3e+004     0          
     Persistence Time: 2.38e+003 hr

    Click to predict properties on the Chemicalize site


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