ChemSpider 2D Image | 1-(4-Fluorophenyl)-3-[4-(3-methoxyphenyl)-1-piperazinyl]-2,5-pyrrolidinedione | C21H22FN3O3

1-(4-Fluorophenyl)-3-[4-(3-methoxyphenyl)-1-piperazinyl]-2,5-pyrrolidinedione

  • Molecular FormulaC21H22FN3O3
  • Average mass383.416 Da
  • Monoisotopic mass383.164520 Da
  • ChemSpider ID2210089

More details:

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

1-(4-Fluorophenyl)-3-[4-(3-methoxyphenyl)-1-piperazinyl]-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-(4-Fluorophényl)-3-[4-(3-méthoxyphényl)-1-pipérazinyl]-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
1-(4-Fluorphenyl)-3-[4-(3-methoxyphenyl)-1-piperazinyl]-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
2,5-Pyrrolidinedione, 1-(4-fluorophenyl)-3-[4-(3-methoxyphenyl)-1-piperazinyl]- [ACD/Index Name]
1-(4-fluorophenyl)-3-[4-(3-methoxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
1-(4-Fluoro-phenyl)-3-[4-(3-methoxy-phenyl)-piperazin-1-yl]-pyrrolidine-2,5-dione
1-(4-fluorophenyl)-3-[4-(3-methoxyphenyl)piperazinyl]azolidine-2,5-dione
522637-26-9 [RN]

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

A2969/0125097 [DBID]
BAS 07329601 [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: 619.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.9±3.0 kJ/mol
    Flash Point: 328.7±31.5 °C
    Index of Refraction: 1.613
    Molar Refractivity: 101.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.78
    ACD/LogD (pH 5.5): 1.63
    ACD/BCF (pH 5.5): 7.51
    ACD/KOC (pH 5.5): 103.11
    ACD/LogD (pH 7.4): 2.16
    ACD/BCF (pH 7.4): 25.56
    ACD/KOC (pH 7.4): 350.98
    Polar Surface Area: 53 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 54.5±3.0 dyne/cm
    Molar Volume: 291.6±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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-012  (Modified Grain method)
    Subcooled liquid VP: 4.59E-010 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):  139.9
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  113.77 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 :   6.07E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.816E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -11.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.295
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5236
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3772  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8091  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2084
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5392
 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):  6.12E-008 Pa (4.59E-010 mm Hg)
  Log Koa (Koawin est  ): 13.295
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  49 
       Octanol/air (Koa) model:  4.84 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 345.0888 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.316 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.484E+004
      Log Koc:  4.171 

 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 = 0.601 (BCF = 3.987)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  6.07E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.889E+010  hours   (7.87E+008 days)
    Half-Life from Model Lake :  2.06E+011  hours   (8.585E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       0.00108         0.744        1000       
   Water     32.4            4.32e+003    1000       
   Soil      67.5            8.64e+003    1000       
   Sediment  0.0965          3.89e+004    0          
     Persistence Time: 2.27e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement