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ChemSpider 2D Image | 1-Butyl-4-(3-fluoro-4-methylbenzoyl)-3-hydroxy-5-(2-thienyl)-1,5-dihydro-2H-pyrrol-2-one | C20H20FNO3S

1-Butyl-4-(3-fluoro-4-methylbenzoyl)-3-hydroxy-5-(2-thienyl)-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC20H20FNO3S
  • Average mass373.441 Da
  • Monoisotopic mass373.114807 Da
  • ChemSpider ID12236003

More details:

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

1-Butyl-4-(3-fluor-4-methylbenzoyl)-3-hydroxy-5-(2-thienyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
1-Butyl-4-(3-fluoro-4-methylbenzoyl)-3-hydroxy-5-(2-thienyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
1-Butyl-4-(3-fluoro-4-méthylbenzoyl)-3-hydroxy-5-(2-thiényl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
2H-Pyrrol-2-one, 1-butyl-4-(3-fluoro-4-methylbenzoyl)-1,5-dihydro-3-hydroxy-5-(2-thienyl)- [ACD/Index Name]
1-butyl-4-(3-fluoro-4-methylbenzoyl)-3-hydroxy-5-(thiophen-2-yl)-1H-pyrrol-2(5H)-one
1-Butyl-4-(3-fluoro-4-methyl-benzoyl)-3-hydroxy-5-thiophen-2-yl-1,5-dihydro-pyrrol-2-one
1-butyl-4-[(3-fluoro-4-methylphenyl)carbonyl]-3-hydroxy-5-(2-thienyl)-3-pyrrolin-2-one
1-butyl-4-[(3-fluoro-4-methylphenyl)carbonyl]-3-hydroxy-5-(thiophen-2-yl)-1,5-dihydro-2H-pyrrol-2-one
879937-90-3 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 568.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 89.7±3.0 kJ/mol
    Flash Point: 297.3±30.1 °C
    Index of Refraction: 1.615
    Molar Refractivity: 99.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.69
    ACD/LogD (pH 5.5): 2.53
    ACD/BCF (pH 5.5): 27.80
    ACD/KOC (pH 5.5): 190.38
    ACD/LogD (pH 7.4): 0.77
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.28
    Polar Surface Area: 86 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 54.1±3.0 dyne/cm
    Molar Volume: 284.3±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.9E-014  (Modified Grain method)
    Subcooled liquid VP: 1.14E-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):  5.956
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3182 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.693E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -11.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.451
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2986
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2737  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8356  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2537
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2215
 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):  1.52E-009 Pa (1.14E-011 mm Hg)
  Log Koa (Koawin est  ): 14.451
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97E+003 
       Octanol/air (Koa) model:  69.3 
   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 =  65.4567 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.961 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    :  2615
      Log Koc:  3.418 

 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 = 1.052 (BCF = 11.27)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.574E+009  hours   (2.322E+008 days)
    Half-Life from Model Lake :  6.08E+010  hours   (2.533E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       0.0718          3.37         1000       
   Water     15              900          1000       
   Soil      84.1            1.8e+003     1000       
   Sediment  0.801           8.1e+003     0          
     Persistence Time: 1.34e+003 hr

    Click to predict properties on the Chemicalize site


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