ChemSpider 2D Image | 3-(4-Benzyl-1-piperidinyl)-1-(4-fluorophenyl)-2,5-pyrrolidinedione | C22H23FN2O2

3-(4-Benzyl-1-piperidinyl)-1-(4-fluorophenyl)-2,5-pyrrolidinedione

  • Molecular FormulaC22H23FN2O2
  • Average mass366.429 Da
  • Monoisotopic mass366.174347 Da
  • ChemSpider ID2127249

More details:

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

2,5-Pyrrolidinedione, 1-(4-fluorophenyl)-3-[4-(phenylmethyl)-1-piperidinyl]- [ACD/Index Name]
3-(4-Benzyl-1-piperidinyl)-1-(4-fluorophenyl)-2,5-pyrrolidinedione [ACD/IUPAC Name]
3-(4-Benzyl-1-pipéridinyl)-1-(4-fluorophényl)-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
3-(4-Benzyl-1-piperidinyl)-1-(4-fluorphenyl)-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
3-(4-Benzyl-piperidin-1-yl)-1-(4-fluoro-phenyl)-pyrrolidine-2,5-dione
1-(4-fluorophenyl)-3-[4-benzylpiperidyl]azolidine-2,5-dione
3-(4-benzylpiperidin-1-yl)-1-(4-fluorophenyl)pyrrolidine-2,5-dione
313378-79-9 [RN]
5541-72-0 [RN]
AC1ME9BP
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1227/0056598 [DBID]
AG-205/36868053 [DBID]
BAS 00485334 [DBID]
BIM-0023378.P001 [DBID]
CBMicro_023481 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 567.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.2±3.0 kJ/mol
    Flash Point: 297.1±28.7 °C
    Index of Refraction: 1.608
    Molar Refractivity: 100.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.17
    ACD/LogD (pH 5.5): 2.63
    ACD/BCF (pH 5.5): 40.69
    ACD/KOC (pH 5.5): 320.42
    ACD/LogD (pH 7.4): 3.27
    ACD/BCF (pH 7.4): 178.53
    ACD/KOC (pH 7.4): 1405.80
    Polar Surface Area: 41 Å2
    Polarizability: 39.9±0.5 10-24cm3
    Surface Tension: 53.3±3.0 dyne/cm
    Molar Volume: 290.6±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.66E-012  (Modified Grain method)
    Subcooled liquid VP: 1.29E-009 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):  6.423
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.5943 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 :   1.67E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.999E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -8.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.546
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2594
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6748  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9809  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3037
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5224
 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):  1.72E-007 Pa (1.29E-009 mm Hg)
  Log Koa (Koawin est  ): 11.546
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.4 
       Octanol/air (Koa) model:  0.0863 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.873 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.5122 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.920 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.674E+004
      Log Koc:  4.824 

 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 = 1.901 (BCF = 79.58)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.711E+006  hours   (2.796E+005 days)
    Half-Life from Model Lake : 7.321E+007  hours   (3.051E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       0.0178          1.84         1000       
   Water     7.48            4.32e+003    1000       
   Soil      91.9            8.64e+003    1000       
   Sediment  0.582           3.89e+004    0          
     Persistence Time: 4.36e+003 hr

    Click to predict properties on the Chemicalize site


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