ChemSpider 2D Image | 3-[4-(4-Fluorophenyl)-1-piperazinyl]-1-(4-phenoxyphenyl)-2,5-pyrrolidinedione | C26H24FN3O3

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

  • Molecular FormulaC26H24FN3O3
  • Average mass445.486 Da
  • Monoisotopic mass445.180176 Da
  • ChemSpider ID2204583

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

2,5-Pyrrolidinedione, 3-[4-(4-fluorophenyl)-1-piperazinyl]-1-(4-phenoxyphenyl)- [ACD/Index Name]
3-[4-(4-Fluorophenyl)-1-piperazinyl]-1-(4-phenoxyphenyl)-2,5-pyrrolidinedione [ACD/IUPAC Name]
3-[4-(4-Fluorophényl)-1-pipérazinyl]-1-(4-phénoxyphényl)-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione
3-[4-(4-Fluorphenyl)-1-piperazinyl]-1-(4-phenoxyphenyl)-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione
3-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-1-(4-phenoxy-phenyl)-pyrrolidine-2,5-dione
3-[4-(4-fluorophenyl)piperazino]-1-(4-phenoxyphenyl)dihydro-1H-pyrrole-2,5-dione
3-[4-(4-fluorophenyl)piperazinyl]-1-(4-phenoxyphenyl)azolidine-2,5-dione
489413-36-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/41686153 [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: 668.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.3±3.0 kJ/mol
    Flash Point: 358.2±31.5 °C
    Index of Refraction: 1.636
    Molar Refractivity: 121.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.91
    ACD/LogD (pH 5.5): 2.96
    ACD/BCF (pH 5.5): 62.67
    ACD/KOC (pH 5.5): 366.24
    ACD/LogD (pH 7.4): 3.85
    ACD/BCF (pH 7.4): 485.95
    ACD/KOC (pH 7.4): 2839.68
    Polar Surface Area: 53 Å2
    Polarizability: 48.1±0.5 10-24cm3
    Surface Tension: 56.2±3.0 dyne/cm
    Molar Volume: 338.2±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.15E-015  (Modified Grain method)
    Subcooled liquid VP: 5.83E-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):  1.181
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2043 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 :   2.24E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.542E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -12.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.698
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4251
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2620  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7245  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3524
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7186
 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):  7.77E-010 Pa (5.83E-012 mm Hg)
  Log Koa (Koawin est  ): 15.698
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.86E+003 
       Octanol/air (Koa) model:  1.22E+003 
   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 = 211.0636 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.608 Hrs
   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    :  3.237E+005
      Log Koc:  5.510 

 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 = 2.122 (BCF = 132.3)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.517E+010  hours   (2.299E+009 days)
    Half-Life from Model Lake : 6.018E+011  hours   (2.508E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              17.21  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.00  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       0.00607         1.22         1000       
   Water     5.69            4.32e+003    1000       
   Soil      93.3            8.64e+003    1000       
   Sediment  0.968           3.89e+004    0          
     Persistence Time: 5.67e+003 hr

    Click to predict properties on the Chemicalize site


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