ChemSpider 2D Image | 4-Acetyl-5-(3-fluorophenyl)-3-hydroxy-1-(4-hydroxyphenyl)-1,5-dihydro-2H-pyrrol-2-one | C18H14FNO4

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

  • Molecular FormulaC18H14FNO4
  • Average mass327.306 Da
  • Monoisotopic mass327.090698 Da
  • ChemSpider ID2164404

More details:

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

2H-Pyrrol-2-one, 4-acetyl-5-(3-fluorophenyl)-1,5-dihydro-3-hydroxy-1-(4-hydroxyphenyl)- [ACD/Index Name]
4-Acetyl-5-(3-fluorophenyl)-3-hydroxy-1-(4-hydroxyphenyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
4-Acétyl-5-(3-fluorophényl)-3-hydroxy-1-(4-hydroxyphényl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
4-Acetyl-5-(3-fluorphenyl)-3-hydroxy-1-(4-hydroxyphenyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
(2S)-3-acetyl-2-(3-fluorophenyl)-4-hydroxy-1-(4-hydroxyphenyl)-2H-pyrrol-5-one
309268-75-5 [RN]
3-acetyl-2-(3-fluorophenyl)-4-hydroxy-1-(4-hydroxyphenyl)-2H-pyrrol-5-one
3-acetyl-2-(3-fluorophenyl)-4-hydroxy-1-(4-hydroxyphenyl)-5-oxo-3-pyrroline
4-Acetyl-5-(3-fluoro-phenyl)-3-hydroxy-1-(4-hydroxy-phenyl)-1,5-dihydro-pyrrol-2-one
4-ACETYL-5-(3-FLUOROPHENYL)-3-HYDROXY-1-(4-HYDROXYPHENYL)-5H-PYRROL-2-ONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2065/0086866 [DBID]
AG-205/12832069 [DBID]
BAS 01029192 [DBID]
EU-0038229 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 533.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.2±3.0 kJ/mol
    Flash Point: 276.5±30.1 °C
    Index of Refraction: 1.663
    Molar Refractivity: 83.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.79
    ACD/LogD (pH 5.5): 0.68
    ACD/BCF (pH 5.5): 1.30
    ACD/KOC (pH 5.5): 26.26
    ACD/LogD (pH 7.4): -1.09
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 78 Å2
    Polarizability: 33.0±0.5 10-24cm3
    Surface Tension: 66.8±3.0 dyne/cm
    Molar Volume: 224.8±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.95E-013  (Modified Grain method)
    Subcooled liquid VP: 3.88E-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):  218.5
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  931.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.815E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -14.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.998
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2732
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2086  (months      )
   Biowin4 (Primary Survey Model) :   3.7413  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2819
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7201
 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):  5.17E-009 Pa (3.88E-011 mm Hg)
  Log Koa (Koawin est  ): 15.998
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  580 
       Octanol/air (Koa) model:  2.44E+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 =  63.3512 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.026 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
   Reaction With Nitrate Radicals May Be Important!
   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    :  159.9
      Log Koc:  2.204 

 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 = 0.732 (BCF = 5.4)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.951E+012  hours   (2.479E+011 days)
    Half-Life from Model Lake : 6.492E+013  hours   (2.705E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  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       4.62e-005       2.79         1000       
   Water     26.3            1.44e+003    1000       
   Soil      73.6            2.88e+003    1000       
   Sediment  0.0891          1.3e+004     0          
     Persistence Time: 1.76e+003 hr

    Click to predict properties on the Chemicalize site


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