ChemSpider 2D Image | 5-(3-Fluorophenyl)-3-hydroxy-4-(4-methoxybenzoyl)-1-methyl-1,5-dihydro-2H-pyrrol-2-one | C19H16FNO4

5-(3-Fluorophenyl)-3-hydroxy-4-(4-methoxybenzoyl)-1-methyl-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC19H16FNO4
  • Average mass341.333 Da
  • Monoisotopic mass341.106323 Da
  • ChemSpider ID12548676

More details:






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

2H-Pyrrol-2-one, 5-(3-fluorophenyl)-1,5-dihydro-3-hydroxy-4-(4-methoxybenzoyl)-1-methyl- [ACD/Index Name]
5-(3-Fluorophenyl)-3-hydroxy-4-(4-methoxybenzoyl)-1-methyl-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
5-(3-Fluorophényl)-3-hydroxy-4-(4-méthoxybenzoyl)-1-méthyl-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
5-(3-Fluorphenyl)-3-hydroxy-4-(4-methoxybenzoyl)-1-methyl-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
2-(3-FLUOROPHENYL)-4-HYDROXY-3-(4-METHOXYBENZOYL)-1-METHYL-2H-PYRROL-5-ONE
425416-99-5 [RN]
5-(3-Fluoro-phenyl)-3-hydroxy-4-(4-methoxy-benzoyl)-1-methyl-1,5-dihydro-pyrrol-2-one
5-(3-fluorophenyl)-3-hydroxy-4-(4-methoxybenzoyl)-1-methyl-1H-pyrrol-2(5H)-one
5-(3-FLUOROPHENYL)-3-HYDROXY-4-(4-METHOXYBENZOYL)-1-METHYL-5H-PYRROL-2-ONE
5-(3-fluorophenyl)-3-hydroxy-4-[(4-methoxyphenyl)carbonyl]-1-methyl-3-pyrrolin-2-one
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 543.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.5±3.0 kJ/mol
Flash Point: 282.5±30.1 °C
Index of Refraction: 1.623
Molar Refractivity: 88.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 1.10
ACD/BCF (pH 5.5): 2.28
ACD/KOC (pH 5.5): 31.81
ACD/LogD (pH 7.4): -0.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 67 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 55.0±3.0 dyne/cm
Molar Volume: 251.9±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) =  1.61

 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):  296.9
       log Kow used: 1.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  125.41 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 :   8.56E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.136E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (KowWin est)
  Log Kaw used:  -12.456  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.066
      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  ): 14.066
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  263 
       Octanol/air (Koa) model:  28.6 
   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 =  60.4902 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.122 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  315.9
      Log Koc:  2.500 

 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 = -0.303 (BCF = 0.4974)
       log Kow used: 1.61 (estimated)

 Volatilization from Water:
    Henry LC:  8.56E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.264E+011  hours   (5.265E+009 days)
    Half-Life from Model Lake : 1.379E+012  hours   (5.744E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       0.0011          3.61         1000       
   Water     32.2            1.44e+003    1000       
   Soil      67.7            2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.56e+003 hr




                    

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