ChemSpider 2D Image | 1-{2-[4-(4-Fluorophenyl)-1-piperazinyl]-2-oxoethyl}-5-(1-pyrrolidinylsulfonyl)-2(1H)-pyridinone | C21H25FN4O4S

1-{2-[4-(4-Fluorophenyl)-1-piperazinyl]-2-oxoethyl}-5-(1-pyrrolidinylsulfonyl)-2(1H)-pyridinone

  • Molecular FormulaC21H25FN4O4S
  • Average mass448.511 Da
  • Monoisotopic mass448.158051 Da
  • ChemSpider ID10927962

More details:

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

1-{2-[4-(4-Fluorophenyl)-1-piperazinyl]-2-oxoethyl}-5-(1-pyrrolidinylsulfonyl)-2(1H)-pyridinone [ACD/IUPAC Name]
1-{2-[4-(4-Fluorophényl)-1-pipérazinyl]-2-oxoéthyl}-5-(1-pyrrolidinylsulfonyl)-2(1H)-pyridinone [French] [ACD/IUPAC Name]
1-{2-[4-(4-Fluorphenyl)-1-piperazinyl]-2-oxoethyl}-5-(1-pyrrolidinylsulfonyl)-2(1H)-pyridinon [German] [ACD/IUPAC Name]
2(1H)-Pyridinone, 1-[2-[4-(4-fluorophenyl)-1-piperazinyl]-2-oxoethyl]-5-(1-pyrrolidinylsulfonyl)- [ACD/Index Name]
1-(2-(4-(4-fluorophenyl)piperazin-1-yl)-2-oxoethyl)-5-(pyrrolidin-1-ylsulfonyl)pyridin-2(1H)-one
1-{2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl}-5-(pyrrolidin-1-ylsulfonyl)pyridin-2(1H)-one
1-{2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl}-5-(pyrrolidine-1-sulfonyl)-1,2-dihydropyridin-2-one
923750-12-3 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 681.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.0±3.0 kJ/mol
Flash Point: 365.9±34.3 °C
Index of Refraction: 1.664
Molar Refractivity: 114.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.19
ACD/LogD (pH 5.5): 0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 32.21
ACD/LogD (pH 7.4): 0.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 32.32
Polar Surface Area: 90 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 69.4±5.0 dyne/cm
Molar Volume: 308.5±5.0 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) =  0.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.66E-014  (Modified Grain method)
    Subcooled liquid VP: 2.21E-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):  234.4
       log Kow used: 0.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0127e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.173E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.95  (KowWin est)
  Log Kaw used:  -14.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.121
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0609
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4378  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3370  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1777
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9109
 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-009 Pa (2.21E-011 mm Hg)
  Log Koa (Koawin est  ): 15.121
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E+003 
       Octanol/air (Koa) model:  324 
   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 = 168.5122 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.762 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.810000 E-17 cm3/molecule-sec
      Half-Life =     1.415 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 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    :  1.666E+004
      Log Koc:  4.222 

 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: 0.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.515E+012  hours   (3.131E+011 days)
    Half-Life from Model Lake : 8.198E+013  hours   (3.416E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.000101        1.46         1000       
   Water     47.8            4.32e+003    1000       
   Soil      52.1            8.64e+003    1000       
   Sediment  0.103           3.89e+004    0          
     Persistence Time: 1.67e+003 hr

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