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Search term: C23H26FN3O2 (Found by molecular formula)
ChemSpider 2D Image | 1-(4-Fluorophenyl)-3-[4-(3-phenylpropyl)-1-piperazinyl]-2,5-pyrrolidinedione | C23H26FN3O2

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

  • Molecular FormulaC23H26FN3O2
  • Average mass395.470 Da
  • Monoisotopic mass395.200897 Da
  • ChemSpider ID4466071

More details:

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

1-(4-Fluorophenyl)-3-[4-(3-phenylpropyl)-1-piperazinyl]-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-(4-Fluorophényl)-3-[4-(3-phénylpropyl)-1-pipérazinyl]-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
1-(4-Fluorphenyl)-3-[4-(3-phenylpropyl)-1-piperazinyl]-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
2,5-Pyrrolidinedione, 1-(4-fluorophenyl)-3-[4-(3-phenylpropyl)-1-piperazinyl]- [ACD/Index Name]
1-(4-fluorophenyl)-3-[4-(3-phenylpropyl)piperazin-1-yl]pyrrolidine-2,5-dione
1-(4-Fluoro-phenyl)-3-[4-(3-phenyl-propyl)-piperazin-1-yl]-pyrrolidine-2,5-dione
1-(4-fluorophenyl)-3-[4-(3-phenylpropyl)piperazinyl]azolidine-2,5-dione

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

A4090/0174356 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 597.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.9±3.0 kJ/mol
Flash Point: 314.8±30.1 °C
Index of Refraction: 1.600
Molar Refractivity: 108.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.10
ACD/LogD (pH 5.5): -0.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.21
ACD/BCF (pH 7.4): 3.02
ACD/KOC (pH 7.4): 43.12
Polar Surface Area: 44 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 51.9±3.0 dyne/cm
Molar Volume: 318.2±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.39E-013  (Modified Grain method)
    Subcooled liquid VP: 2.36E-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):  46.14
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  186.68 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 :   6.22E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.462E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -11.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.765
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4785
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3558  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6510  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3885
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5847
 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):  3.15E-008 Pa (2.36E-010 mm Hg)
  Log Koa (Koawin est  ): 13.765
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  95.3 
       Octanol/air (Koa) model:  14.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 232.5412 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.552 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    :  9.628E+004
      Log Koc:  4.984 

 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 = 0.968 (BCF = 9.289)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  6.22E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.872E+010  hours   (7.8E+008 days)
    Half-Life from Model Lake : 2.042E+011  hours   (8.509E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       0.00144         1.1          1000       
   Water     19.2            4.32e+003    1000       
   Soil      80.7            8.64e+003    1000       
   Sediment  0.0981          3.89e+004    0          
     Persistence Time: 3.37e+003 hr

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