ChemSpider 2D Image | 1-[(3S)-1-(4-Fluorophenyl)-2,5-dioxo-3-pyrrolidinyl]-4-oxopiperidinium | C15H16FN2O3

1-[(3S)-1-(4-Fluorophenyl)-2,5-dioxo-3-pyrrolidinyl]-4-oxopiperidinium

  • Molecular FormulaC15H16FN2O3
  • Average mass291.297 Da
  • Monoisotopic mass291.113953 Da
  • ChemSpider ID5630214

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-[(3S)-1-(4-Fluorophenyl)-2,5-dioxo-3-pyrrolidinyl]-4-oxopiperidinium [ACD/IUPAC Name]
1-[(3S)-1-(4-Fluorophényl)-2,5-dioxo-3-pyrrolidinyl]-4-oxopipéridinium [French] [ACD/IUPAC Name]
1-[(3S)-1-(4-Fluorphenyl)-2,5-dioxo-3-pyrrolidinyl]-4-oxopiperidinium [German] [ACD/IUPAC Name]
Piperidinium, 1-[(3S)-1-(4-fluorophenyl)-2,5-dioxo-3-pyrrolidinyl]-4-oxo- [ACD/Index Name]

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

ZINC04594124 [DBID]

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

Density:
Boiling Point: 549.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.9±3.0 kJ/mol
Flash Point: 286.1±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.14
ACD/LogD (pH 5.5): 0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 25.45
ACD/LogD (pH 7.4): 0.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 26.28
Polar Surface Area: 59 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.76E-010  (Modified Grain method)
    Subcooled liquid VP: 4.27E-008 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):  3284
       log Kow used: -0.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1468e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.93E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.537E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.80  (KowWin est)
  Log Kaw used:  -10.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.815
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3991
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8734  (months      )
   Biowin4 (Primary Survey Model) :   3.1321  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0427
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5730
 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):  5.69E-006 Pa (4.27E-008 mm Hg)
  Log Koa (Koawin est  ): 9.815
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.527 
       Octanol/air (Koa) model:  0.0016 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.95 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  0.114 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 175.1897 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.733 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  89.54
      Log Koc:  1.952 

 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: -0.80 (estimated)

 Volatilization from Water:
    Henry LC:  5.93E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.682E+009  hours   (7.009E+007 days)
    Half-Life from Model Lake : 1.835E+010  hours   (7.646E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000204        1.47         1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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