ChemSpider 2D Image | 4-[4-(Allyloxy)-2-methylbenzoyl]-1-[2-(dimethylamino)ethyl]-3-hydroxy-5-(4-isopropylphenyl)-1,5-dihydro-2H-pyrrol-2-one | C28H34N2O4

4-[4-(Allyloxy)-2-methylbenzoyl]-1-[2-(dimethylamino)ethyl]-3-hydroxy-5-(4-isopropylphenyl)-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC28H34N2O4
  • Average mass462.581 Da
  • Monoisotopic mass462.251862 Da
  • ChemSpider ID12233592

More details:

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

2H-Pyrrol-2-one, 1-[2-(dimethylamino)ethyl]-1,5-dihydro-3-hydroxy-5-[4-(1-methylethyl)phenyl]-4-[2-methyl-4-(2-propen-1-yloxy)benzoyl]- [ACD/Index Name]
4-[4-(Allyloxy)-2-methylbenzoyl]-1-[2-(dimethylamino)ethyl]-3-hydroxy-5-(4-isopropylphenyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
4-[4-(Allyloxy)-2-methylbenzoyl]-1-[2-(dimethylamino)ethyl]-3-hydroxy-5-(4-isopropylphenyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
4-[4-(Allyloxy)-2-méthylbenzoyl]-1-[2-(diméthylamino)éthyl]-3-hydroxy-5-(4-isopropylphényl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
1-[2-(dimethylamino)ethyl]-3-hydroxy-4-[2-methyl-4-(prop-2-en-1-yloxy)benzoyl]-5-[4-(propan-2-yl)phenyl]-2,5-dihydro-1H-pyrrol-2-one
1-[2-(dimethylamino)ethyl]-3-hydroxy-4-{[2-methyl-4-(prop-2-en-1-yloxy)phenyl]carbonyl}-5-[4-(propan-2-yl)phenyl]-1,5-dihydro-2H-pyrrol-2-one
1-[2-(dimethylamino)ethyl]-3-hydroxy-5-[4-(methylethyl)phenyl]-4-[(2-methyl-4-prop-2-enyloxyphenyl)carbonyl]-3-pyrrolin-2-one
4-(4-(allyloxy)-2-methylbenzoyl)-1-(2-(dimethylamino)ethyl)-3-hydroxy-5-(4-isopropylphenyl)-1H-pyrrol-2(5H)-one

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

Density: 1.2±0.0 g/cm3
Boiling Point: 644.3±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 99.9±0.0 kJ/mol
Flash Point: 343.5±0.0 °C
Index of Refraction: 1.587
Molar Refractivity: 134.4±0.0 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.72
ACD/LogD (pH 5.5): 3.20
ACD/BCF (pH 5.5): 39.26
ACD/KOC (pH 5.5): 92.21
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 40.99
ACD/KOC (pH 7.4): 96.26
Polar Surface Area: 70 Å2
Polarizability: 53.3±0.0 10-24cm3
Surface Tension: 47.3±0.0 dyne/cm
Molar Volume: 400.0±0.0 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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.29E-017  (Modified Grain method)
    Subcooled liquid VP: 3.05E-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):  0.523
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.79585 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.320E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -15.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.205
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9390
   Biowin2 (Non-Linear Model)     :   0.7262
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7976  (months      )
   Biowin4 (Primary Survey Model) :   3.1450  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0998
   Biowin6 (MITI Non-Linear Model):   0.0110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4367
 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):  4.07E-012 Pa (3.05E-014 mm Hg)
  Log Koa (Koawin est  ): 19.205
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.38E+005 
       Octanol/air (Koa) model:  3.94E+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 = 208.7793 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.615 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.337500 E-17 cm3/molecule-sec
      Half-Life =     0.490 Days (at 7E11 mol/cm3)
      Half-Life =     11.766 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    :  2.335E+004
      Log Koc:  4.368 

 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 = 1.503 (BCF = 31.84)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.259E+013  hours   (3.858E+012 days)
    Half-Life from Model Lake :  1.01E+015  hours   (4.209E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              27.83  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.53  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       0.00312         1.11         1000       
   Water     9.05            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  2.4             1.3e+004     0          
     Persistence Time: 2.71e+003 hr

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