ChemSpider 2D Image | 1-[3-(Dimethylamino)propyl]-4-(4-fluorobenzoyl)-3-hydroxy-5-(4-pyridinyl)-1,5-dihydro-2H-pyrrol-2-one | C21H22FN3O3

1-[3-(Dimethylamino)propyl]-4-(4-fluorobenzoyl)-3-hydroxy-5-(4-pyridinyl)-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC21H22FN3O3
  • Average mass383.416 Da
  • Monoisotopic mass383.164520 Da
  • ChemSpider ID10841162

More details:

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

1-[3-(Dimethylamino)propyl]-4-(4-fluorbenzoyl)-3-hydroxy-5-(4-pyridinyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
1-[3-(Dimethylamino)propyl]-4-(4-fluorobenzoyl)-3-hydroxy-5-(4-pyridinyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
1-[3-(Diméthylamino)propyl]-4-(4-fluorobenzoyl)-3-hydroxy-5-(4-pyridinyl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
1-[3-(Dimethylamino)propyl]-4-(4-fluorobenzoyl)-3-hydroxy-5-(pyridin-4-yl)-1,5-dihydro-2H-pyrrol-2-one
2H-Pyrrol-2-one, 1-[3-(dimethylamino)propyl]-4-(4-fluorobenzoyl)-1,5-dihydro-3-hydroxy-5-(4-pyridinyl)- [ACD/Index Name]
1-(3-(dimethylamino)propyl)-4-(4-fluorobenzoyl)-3-hydroxy-5-(pyridin-4-yl)-1H-pyrrol-2(5H)-one
1-[3-(dimethylamino)propyl]-4-(4-fluorobenzoyl)-3-hydroxy-5-(pyridin-4-yl)-2,5-dihydro-1H-pyrrol-2-one
1-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)carbonyl]-3-hydroxy-5-(4-pyridyl)-3-pyrrolin-2-one
1-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)carbonyl]-3-hydroxy-5-(pyridin-4-yl)-1,5-dihydro-2H-pyrrol-2-one
381711-23-5 [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: 576.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.8±3.0 kJ/mol
    Flash Point: 302.6±30.1 °C
    Index of Refraction: 1.610
    Molar Refractivity: 102.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.80
    ACD/LogD (pH 5.5): -1.67
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.58
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 74 Å2
    Polarizability: 40.6±0.5 10-24cm3
    Surface Tension: 56.4±3.0 dyne/cm
    Molar Volume: 295.5±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) =  0.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.73E-014  (Modified Grain method)
    Subcooled liquid VP: 5.18E-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):  2.754e+004
       log Kow used: 0.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58829 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 :   1.65E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.001E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.52  (KowWin est)
  Log Kaw used:  -17.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.691
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2291
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5592  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3139  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0811
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2362
 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):  6.91E-010 Pa (5.18E-012 mm Hg)
  Log Koa (Koawin est  ): 17.691
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.34E+003 
       Octanol/air (Koa) model:  1.21E+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 = 122.1467 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.051 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    :  3527
      Log Koc:  3.547 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.948E+015  hours   (2.895E+014 days)
    Half-Life from Model Lake :  7.58E+016  hours   (3.158E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3.85e-007       1.93         1000       
   Water     51.5            4.32e+003    1000       
   Soil      48.4            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 1.57e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement