ChemSpider 2D Image | 4-Acetyl-1-(4-fluorophenyl)-3-hydroxy-5-(4-methoxyphenyl)-1,5-dihydro-2H-pyrrol-2-one | C19H16FNO4

4-Acetyl-1-(4-fluorophenyl)-3-hydroxy-5-(4-methoxyphenyl)-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC19H16FNO4
  • Average mass341.333 Da
  • Monoisotopic mass341.106323 Da
  • ChemSpider ID2377677

More details:

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

2H-Pyrrol-2-one, 4-acetyl-1-(4-fluorophenyl)-1,5-dihydro-3-hydroxy-5-(4-methoxyphenyl)- [ACD/Index Name]
4-Acetyl-1-(4-fluorophenyl)-3-hydroxy-5-(4-methoxyphenyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
4-Acétyl-1-(4-fluorophényl)-3-hydroxy-5-(4-méthoxyphényl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
4-Acetyl-1-(4-fluorphenyl)-3-hydroxy-5-(4-methoxyphenyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
3-acetyl-1-(4-fluorophenyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
487026-08-4 [RN]

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

BAS 01029283 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 513.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.7±3.0 kJ/mol
    Flash Point: 264.6±30.1 °C
    Index of Refraction: 1.621
    Molar Refractivity: 88.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.44
    ACD/LogD (pH 5.5): 0.71
    ACD/BCF (pH 5.5): 1.15
    ACD/KOC (pH 5.5): 19.48
    ACD/LogD (pH 7.4): -1.05
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 67 Å2
    Polarizability: 34.9±0.5 10-24cm3
    Surface Tension: 56.4±3.0 dyne/cm
    Molar Volume: 250.4±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.51E-013  (Modified Grain method)
    Subcooled liquid VP: 8.56E-011 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):  59.76
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.081 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 :   1.01E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.644E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -11.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.804
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2827
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0631  (months      )
   Biowin4 (Primary Survey Model) :   3.7585  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3716
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7024
 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):  1.14E-008 Pa (8.56E-011 mm Hg)
  Log Koa (Koawin est  ): 13.804
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  263 
       Octanol/air (Koa) model:  15.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.8805 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.811 Hrs
   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    :  70.28
      Log Koc:  1.847 

 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 = 1.164 (BCF = 14.6)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.071E+010  hours   (4.462E+008 days)
    Half-Life from Model Lake : 1.168E+011  hours   (4.868E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       0.00799         2.58         1000       
   Water     16.2            1.44e+003    1000       
   Soil      83.7            2.88e+003    1000       
   Sediment  0.12            1.3e+004     0          
     Persistence Time: 2.16e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement