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Search term: MF = 'C_{26}H_{31}FN_{2}O_{4}'
ChemSpider 2D Image | 1-[2-(Diethylamino)ethyl]-4-(4-fluorobenzoyl)-3-hydroxy-5-(4-propoxyphenyl)-1,5-dihydro-2H-pyrrol-2-one | C26H31FN2O4

1-[2-(Diethylamino)ethyl]-4-(4-fluorobenzoyl)-3-hydroxy-5-(4-propoxyphenyl)-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC26H31FN2O4
  • Average mass454.534 Da
  • Monoisotopic mass454.226776 Da
  • ChemSpider ID12274690

More details:

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

1-[2-(Diethylamino)ethyl]-4-(4-fluorbenzoyl)-3-hydroxy-5-(4-propoxyphenyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
1-[2-(Diethylamino)ethyl]-4-(4-fluorobenzoyl)-3-hydroxy-5-(4-propoxyphenyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
1-[2-(Diéthylamino)éthyl]-4-(4-fluorobenzoyl)-3-hydroxy-5-(4-propoxyphényl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
2H-Pyrrol-2-one, 1-[2-(diethylamino)ethyl]-4-(4-fluorobenzoyl)-1,5-dihydro-3-hydroxy-5-(4-propoxyphenyl)- [ACD/Index Name]
1-(2-(diethylamino)ethyl)-4-(4-fluorobenzoyl)-3-hydroxy-5-(4-propoxyphenyl)-1H-pyrrol-2(5H)-one
1-[2-(diethylamino)ethyl]-4-(4-fluorobenzoyl)-3-hydroxy-5-(4-propoxyphenyl)-2,5-dihydro-1H-pyrrol-2-one
1-[2-(diethylamino)ethyl]-4-[(4-fluorophenyl)carbonyl]-3-hydroxy-5-(4-propoxyphenyl)-3-pyrrolin-2-one
636991-59-8 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 614.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.9±3.0 kJ/mol
    Flash Point: 325.5±31.5 °C
    Index of Refraction: 1.579
    Molar Refractivity: 124.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 5.21
    ACD/LogD (pH 5.5): 0.73
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.20
    ACD/LogD (pH 7.4): 0.76
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.48
    Polar Surface Area: 70 Å2
    Polarizability: 49.5±0.5 10-24cm3
    Surface Tension: 48.7±3.0 dyne/cm
    Molar Volume: 375.8±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.97E-016  (Modified Grain method)
    Subcooled liquid VP: 1.13E-013 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):  2.259
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4019 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.863E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -15.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.415
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0235
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5581  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3072  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2469
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7009
 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):  1.51E-011 Pa (1.13E-013 mm Hg)
  Log Koa (Koawin est  ): 18.415
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99E+005 
       Octanol/air (Koa) model:  6.38E+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 = 171.3546 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.749 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    :  1.729E+004
      Log Koc:  4.238 

 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 = 0.976 (BCF = 9.465)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.133E+013  hours   (2.972E+012 days)
    Half-Life from Model Lake : 7.781E+014  hours   (3.242E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       0.000454        1.41         1000       
   Water     5.57            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  0.32            3.89e+004    0          
     Persistence Time: 7.02e+003 hr

    Click to predict properties on the Chemicalize site


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