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

1-(4-Fluorobenzyl)-3-[4-(4-hydroxyphenyl)-1-piperazinyl]-2,5-pyrrolidinedione

  • Molecular FormulaC21H22FN3O3
  • Average mass383.416 Da
  • Monoisotopic mass383.164520 Da
  • ChemSpider ID2253360

More details:

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

1-(4-Fluorbenzyl)-3-[4-(4-hydroxyphenyl)-1-piperazinyl]-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
1-(4-Fluorobenzyl)-3-[4-(4-hydroxyphenyl)-1-piperazinyl]-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-(4-Fluorobenzyl)-3-[4-(4-hydroxyphényl)-1-pipérazinyl]-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
2,5-Pyrrolidinedione, 1-[(4-fluorophenyl)methyl]-3-[4-(4-hydroxyphenyl)-1-piperazinyl]- [ACD/Index Name]
1-(4-fluorobenzyl)-3-[4-(4-hydroxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
1-(4-Fluoro-benzyl)-3-[4-(4-hydroxy-phenyl)-piperazin-1-yl]-pyrrolidine-2,5-dione
1-[(4-fluorophenyl)methyl]-3-[4-(4-hydroxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
727995-64-4 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 625.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 96.0±3.0 kJ/mol
    Flash Point: 332.2±31.5 °C
    Index of Refraction: 1.644
    Molar Refractivity: 101.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.04
    ACD/LogD (pH 5.5): 1.06
    ACD/BCF (pH 5.5): 2.16
    ACD/KOC (pH 5.5): 31.51
    ACD/LogD (pH 7.4): 2.00
    ACD/BCF (pH 7.4): 19.08
    ACD/KOC (pH 7.4): 277.93
    Polar Surface Area: 64 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 62.9±3.0 dyne/cm
    Molar Volume: 280.1±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):  592.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-014  (Modified Grain method)
    Subcooled liquid VP: 9.62E-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):  140.6
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4068.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.67E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.051E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -15.824  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.514
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5397
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4917  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7717  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3955
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5643
 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):  1.28E-009 Pa (9.62E-012 mm Hg)
  Log Koa (Koawin est  ): 17.514
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.34E+003 
       Octanol/air (Koa) model:  8.02E+004 
   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 = 267.0970 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.833 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  4.584E+004
      Log Koc:  4.661 

 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 = 0.599 (BCF = 3.969)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  3.67E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.124E+014  hours   (1.302E+013 days)
    Half-Life from Model Lake : 3.408E+015  hours   (1.42E+014 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       3.44e-006       0.961        1000       
   Water     32.2            4.32e+003    1000       
   Soil      67.7            8.64e+003    1000       
   Sediment  0.0957          3.89e+004    0          
     Persistence Time: 2.34e+003 hr

    Click to predict properties on the Chemicalize site


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