ChemSpider 2D Image | 4-Acetyl-3-hydroxy-1-[2-(1H-indol-3-yl)-ethyl]-5-(3-methoxy-phenyl)-1,5-dihydro-pyrrol-2-one | C23H22N2O4

4-Acetyl-3-hydroxy-1-[2-(1H-indol-3-yl)-ethyl]-5-(3-methoxy-phenyl)-1,5-dihydro-pyrrol-2-one

  • Molecular FormulaC23H22N2O4
  • Average mass390.432 Da
  • Monoisotopic mass390.157959 Da
  • ChemSpider ID2409554

More details:

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

2H-Pyrrol-2-one, 4-acetyl-1,5-dihydro-3-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-5-(3-methoxyphenyl)- [ACD/Index Name]
4-Acetyl-3-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-5-(3-methoxyphenyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
4-Acetyl-3-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-5-(3-methoxyphenyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
4-Acétyl-3-hydroxy-1-[2-(1H-indol-3-yl)éthyl]-5-(3-méthoxyphényl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
4-Acetyl-3-hydroxy-1-[2-(1H-indol-3-yl)-ethyl]-5-(3-methoxy-phenyl)-1,5-dihydro-pyrrol-2-one
(2S)-3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(3-methoxyphenyl)-2H-pyrrol-5-one
3-acetyl-4-hydroxy-1-(2-indol-3-ylethyl)-2-(3-methoxyphenyl)-5-oxo-3-pyrroline
3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(3-methoxyphenyl)-2H-pyrrol-5-one
4-ACETYL-3-HYDROXY-1-[2-(1H-INDOL-3-YL)ETHYL]-5-(3-METHOXYPHENYL)-5H-PYRROL-2-ONE
697238-30-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3630/0154010 [DBID]
AQ-149/42126241 [DBID]
BAS 08770932 [DBID]
MLS000528815 [DBID]
SMR000121290 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 693.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 106.7±3.0 kJ/mol
    Flash Point: 373.3±31.5 °C
    Index of Refraction: 1.673
    Molar Refractivity: 109.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.93
    ACD/LogD (pH 5.5): 1.35
    ACD/BCF (pH 5.5): 3.49
    ACD/KOC (pH 5.5): 43.13
    ACD/LogD (pH 7.4): -0.42
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 83 Å2
    Polarizability: 43.5±0.5 10-24cm3
    Surface Tension: 63.2±3.0 dyne/cm
    Molar Volume: 292.7±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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.38E-017  (Modified Grain method)
    Subcooled liquid VP: 3.49E-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):  8.384
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.50169 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 :   6.53E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.522E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -16.574  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.644
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1240
   Biowin2 (Non-Linear Model)     :   0.9746
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2867  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6057  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2101
   Biowin6 (MITI Non-Linear Model):   0.0469
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8936
 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):  4.65E-012 Pa (3.49E-014 mm Hg)
  Log Koa (Koawin est  ): 19.644
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.45E+005 
       Octanol/air (Koa) model:  1.08E+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 = 312.6887 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.629 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.071250 E-17 cm3/molecule-sec
      Half-Life =     0.373 Days (at 7E11 mol/cm3)
      Half-Life =      8.955 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    :  3995
      Log Koc:  3.602 

 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 = 1.664 (BCF = 46.11)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  6.53E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.772E+015  hours   (7.382E+013 days)
    Half-Life from Model Lake : 1.933E+016  hours   (8.053E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               6.33  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  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       0.000235        0.752        1000       
   Water     12.6            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.337           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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