ChemSpider 2D Image | 1-[2-(Diethylamino)ethyl]-5-(4-fluorophenyl)-3-hydroxy-4-(2-thienylcarbonyl)-1,5-dihydro-2H-pyrrol-2-one | C21H23FN2O3S

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

  • Molecular FormulaC21H23FN2O3S
  • Average mass402.482 Da
  • Monoisotopic mass402.141327 Da
  • ChemSpider ID2979626

More details:

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

1-[2-(Diethylamino)ethyl]-5-(4-fluorophenyl)-3-hydroxy-4-(2-thienylcarbonyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
1-[2-(Diéthylamino)éthyl]-5-(4-fluorophényl)-3-hydroxy-4-(2-thiénylcarbonyl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
1-[2-(Diethylamino)ethyl]-5-(4-fluorphenyl)-3-hydroxy-4-(2-thienylcarbonyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
2H-Pyrrol-2-one, 1-[2-(diethylamino)ethyl]-5-(4-fluorophenyl)-1,5-dihydro-3-hydroxy-4-(2-thienylcarbonyl)- [ACD/Index Name]
1-(2-(diethylamino)ethyl)-5-(4-fluorophenyl)-3-hydroxy-4-(thiophene-2-carbonyl)-1H-pyrrol-2(5H)-one
1-[2-(diethylamino)ethyl]-5-(4-fluorophenyl)-3-hydroxy-4-(2-thienylcarbonyl)-3-pyrrolin-2-one
1-[2-(diethylamino)ethyl]-5-(4-fluorophenyl)-3-hydroxy-4-(thiophene-2-carbonyl)-2,5-dihydro-1H-pyrrol-2-one
1-[2-(diethylazaniumyl)ethyl]-2-(4-fluorophenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate
636989-67-8 [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: 565.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 89.4±3.0 kJ/mol
    Flash Point: 295.9±30.1 °C
    Index of Refraction: 1.614
    Molar Refractivity: 107.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.67
    ACD/LogD (pH 5.5): 0.15
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.01
    ACD/LogD (pH 7.4): 0.17
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.15
    Polar Surface Area: 89 Å2
    Polarizability: 42.6±0.5 10-24cm3
    Surface Tension: 54.9±3.0 dyne/cm
    Molar Volume: 308.3±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) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.96E-015  (Modified Grain method)
    Subcooled liquid VP: 2.21E-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):  55.14
       log Kow used: 2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  245.29 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.566E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -18.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.078
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0836
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7313  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3052  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0991
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7559
 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):  2.95E-010 Pa (2.21E-012 mm Hg)
  Log Koa (Koawin est  ): 20.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E+004 
       Octanol/air (Koa) model:  2.94E+007 
   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 = 144.4333 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.889 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 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    :  1909
      Log Koc:  3.281 

 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 = 0.019 (BCF = 1.045)
       log Kow used: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.489E+016  hours   (2.287E+015 days)
    Half-Life from Model Lake : 5.988E+017  hours   (2.495E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  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       6.19e-008       0.944        1000       
   Water     22.8            4.32e+003    1000       
   Soil      77.1            8.64e+003    1000       
   Sediment  0.0949          3.89e+004    0          
     Persistence Time: 3.06e+003 hr

    Click to predict properties on the Chemicalize site


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