ChemSpider 2D Image | 1-[4-(2-Fluorophenyl)-1-piperazinyl]-4-(4-phenyl-1-piperazinyl)-1,4-butanedione | C24H29FN4O2

1-[4-(2-Fluorophenyl)-1-piperazinyl]-4-(4-phenyl-1-piperazinyl)-1,4-butanedione

  • Molecular FormulaC24H29FN4O2
  • Average mass424.511 Da
  • Monoisotopic mass424.227448 Da
  • ChemSpider ID3231136

More details:

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

1,4-Butanedione, 1-[4-(2-fluorophenyl)-1-piperazinyl]-4-(4-phenyl-1-piperazinyl)- [ACD/Index Name]
1-[4-(2-Fluorophenyl)-1-piperazinyl]-4-(4-phenyl-1-piperazinyl)-1,4-butanedione [ACD/IUPAC Name]
1-[4-(2-Fluorophényl)-1-pipérazinyl]-4-(4-phényl-1-pipérazinyl)-1,4-butanedione [French] [ACD/IUPAC Name]
1-[4-(2-Fluorphenyl)-1-piperazinyl]-4-(4-phenyl-1-piperazinyl)-1,4-butandion [German] [ACD/IUPAC Name]
1-(2-fluorophenyl)-4-[4-oxo-4-(4-phenyl-1-piperazinyl)butanoyl]piperazine
1-[4-(2-fluorophenyl)piperazin-1-yl]-4-(4-phenylpiperazin-1-yl)butane-1,4-dione
1-[4-(2-Fluoro-phenyl)-piperazin-1-yl]-4-(4-phenyl-piperazin-1-yl)-butane-1,4-dione
1-[4-(2-fluorophenyl)piperazino]-4-(4-phenylpiperazino)butane-1,4-dione
757214-14-5 [RN]
AC1N1YPB
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04687680 [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: 650.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.9±3.0 kJ/mol
    Flash Point: 347.4±31.5 °C
    Index of Refraction: 1.593
    Molar Refractivity: 116.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.31
    ACD/LogD (pH 5.5): 2.75
    ACD/BCF (pH 5.5): 72.68
    ACD/KOC (pH 5.5): 746.78
    ACD/LogD (pH 7.4): 2.76
    ACD/BCF (pH 7.4): 73.15
    ACD/KOC (pH 7.4): 751.65
    Polar Surface Area: 47 Å2
    Polarizability: 46.1±0.5 10-24cm3
    Surface Tension: 51.9±3.0 dyne/cm
    Molar Volume: 343.7±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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.55E-012  (Modified Grain method)
    Subcooled liquid VP: 7.71E-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):  22.38
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  714.38 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.49E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.860E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -14.736  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.056
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1267
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2581  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0885  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1192
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.9982
 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):  1.03E-007 Pa (7.71E-010 mm Hg)
  Log Koa (Koawin est  ): 17.056
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.2 
       Octanol/air (Koa) model:  2.79E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 293.0629 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.278 Min
   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    :  1.848E+005
      Log Koc:  5.267 

 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 = 1.088 (BCF = 12.26)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  4.49E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.687E+013  hours   (1.119E+012 days)
    Half-Life from Model Lake : 2.931E+014  hours   (1.221E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  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       2.82e-007       0.876        1000       
   Water     15.6            4.32e+003    1000       
   Soil      84.3            8.64e+003    1000       
   Sediment  0.101           3.89e+004    0          
     Persistence Time: 4.03e+003 hr

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