ChemSpider 2D Image | 4-Acetyl-5-(4-fluorophenyl)-1-[3-(hexyloxy)phenyl]-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one | C24H26FNO4

4-Acetyl-5-(4-fluorophenyl)-1-[3-(hexyloxy)phenyl]-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC24H26FNO4
  • Average mass411.466 Da
  • Monoisotopic mass411.184601 Da
  • ChemSpider ID2499528

More details:

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

2H-Pyrrol-2-one, 4-acetyl-5-(4-fluorophenyl)-1-[3-(hexyloxy)phenyl]-1,5-dihydro-3-hydroxy- [ACD/Index Name]
4-Acetyl-5-(4-fluorophenyl)-1-[3-(hexyloxy)phenyl]-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
4-Acétyl-5-(4-fluorophényl)-1-[3-(hexyloxy)phényl]-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
4-Acetyl-5-(4-fluorphenyl)-1-[3-(hexyloxy)phenyl]-3-hydroxy-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
3-acetyl-2-(4-fluorophenyl)-1-(3-hexyloxyphenyl)-4-hydroxy-5-oxo-3-pyrroline
4-Acetyl-5-(4-fluoro-phenyl)-1-(3-hexyloxy-phenyl)-3-hydroxy-1,5-dihydro-pyrrol-2-one
4-ACETYL-5-(4-FLUOROPHENYL)-1-[3-(HEXYLOXY)PHENYL]-3-HYDROXY-5H-PYRROL-2-ONE

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

A2829/0119492 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 558.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.5±3.0 kJ/mol
Flash Point: 291.8±30.1 °C
Index of Refraction: 1.583
Molar Refractivity: 111.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.10
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 132.01
ACD/KOC (pH 5.5): 580.69
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 2.28
ACD/KOC (pH 7.4): 10.02
Polar Surface Area: 67 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 332.9±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) =  4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.66E-015  (Modified Grain method)
    Subcooled liquid VP: 1.37E-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):  0.1778
       log Kow used: 4.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.040028 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 :   4.18E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.724E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  -10.767  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.647
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3577
   Biowin2 (Non-Linear Model)     :   0.0027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2064  (months      )
   Biowin4 (Primary Survey Model) :   3.9264  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4100
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8902
 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):  1.83E-010 Pa (1.37E-012 mm Hg)
  Log Koa (Koawin est  ): 15.647
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64E+004 
       Octanol/air (Koa) model:  1.09E+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 = 195.0293 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.658 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    :  1500
      Log Koc:  3.176 

 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 = 3.055 (BCF = 1135)
       log Kow used: 4.88 (estimated)

 Volatilization from Water:
    Henry LC:  4.18E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.841E+009  hours   (1.184E+008 days)
    Half-Life from Model Lake :   3.1E+010  hours   (1.291E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              73.54  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.89  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       0.0241          1.15         1000       
   Water     9.53            1.44e+003    1000       
   Soil      68.1            2.88e+003    1000       
   Sediment  22.3            1.3e+004     0          
     Persistence Time: 2.13e+003 hr

Click to predict properties on the Chemicalize site


Advertisement