ChemSpider 2D Image | 5-(4-Butoxyphenyl)-4-(4-fluorobenzoyl)-3-hydroxy-1-(tetrahydro-2-furanylmethyl)-1,5-dihydro-2H-pyrrol-2-one | C26H28FNO5

5-(4-Butoxyphenyl)-4-(4-fluorobenzoyl)-3-hydroxy-1-(tetrahydro-2-furanylmethyl)-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC26H28FNO5
  • Average mass453.503 Da
  • Monoisotopic mass453.195160 Da
  • ChemSpider ID12054946

More details:

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

2H-Pyrrol-2-one, 5-(4-butoxyphenyl)-4-(4-fluorobenzoyl)-1,5-dihydro-3-hydroxy-1-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
5-(4-Butoxyphenyl)-4-(4-fluorbenzoyl)-3-hydroxy-1-(tetrahydro-2-furanylmethyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
5-(4-Butoxyphenyl)-4-(4-fluorobenzoyl)-3-hydroxy-1-(tetrahydro-2-furanylmethyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
5-(4-Butoxyphényl)-4-(4-fluorobenzoyl)-3-hydroxy-1-(tétrahydro-2-furanylméthyl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
5-(4-Butoxyphenyl)-4-(4-fluorobenzoyl)-3-hydroxy-1-(tetrahydrofuran-2-ylmethyl)-1,5-dihydro-2H-pyrrol-2-one
(4Z)-5-(4-butoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
5-(4-butoxyphenyl)-4-(4-fluorobenzoyl)-3-hydroxy-1-((tetrahydrofuran-2-yl)methyl)-1H-pyrrol-2(5H)-one
5-(4-butoxyphenyl)-4-(4-fluorobenzoyl)-3-hydroxy-1-[(oxolan-2-yl)methyl]-2,5-dihydro-1H-pyrrol-2-one
5-(4-butoxyphenyl)-4-[(4-fluorophenyl)carbonyl]-3-hydroxy-1-(oxolan-2-ylmethyl)-3-pyrrolin-2-one
5-(4-butoxyphenyl)-4-[(4-fluorophenyl)carbonyl]-3-hydroxy-1-(tetrahydrofuran-2-ylmethyl)-1,5-dihydro-2H-pyrrol-2-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 641.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 99.4±3.0 kJ/mol
    Flash Point: 341.5±31.5 °C
    Index of Refraction: 1.596
    Molar Refractivity: 120.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.53
    ACD/LogD (pH 5.5): 2.35
    ACD/BCF (pH 5.5): 20.31
    ACD/KOC (pH 5.5): 152.09
    ACD/LogD (pH 7.4): 0.59
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.62
    Polar Surface Area: 76 Å2
    Polarizability: 47.9±0.5 10-24cm3
    Surface Tension: 52.6±3.0 dyne/cm
    Molar Volume: 354.9±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-016  (Modified Grain method)
    Subcooled liquid VP: 6.54E-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):  1.19
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4076 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 :   3.04E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.772E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -14.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.506
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0097
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1049  (months      )
   Biowin4 (Primary Survey Model) :   3.8560  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3082
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4144
 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):  8.72E-012 Pa (6.54E-014 mm Hg)
  Log Koa (Koawin est  ): 18.506
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.44E+005 
       Octanol/air (Koa) model:  7.87E+005 
   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 =  98.2854 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.306 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    :  2464
      Log Koc:  3.392 

 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 = 1.233 (BCF = 17.1)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.04E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.101E+013  hours   (1.709E+012 days)
    Half-Life from Model Lake : 4.474E+014  hours   (1.864E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       0.0034          2.36         1000       
   Water     9.29            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.03            1.3e+004     0          
     Persistence Time: 2.74e+003 hr

    Click to predict properties on the Chemicalize site


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