ChemSpider 2D Image | [4-(4-Fluorophenyl)-1-piperazinyl][4-(3-hydroxy-3-methyl-1-butyn-1-yl)phenyl]methanone | C22H23FN2O2

[4-(4-Fluorophenyl)-1-piperazinyl][4-(3-hydroxy-3-methyl-1-butyn-1-yl)phenyl]methanone

  • Molecular FormulaC22H23FN2O2
  • Average mass366.429 Da
  • Monoisotopic mass366.174347 Da
  • ChemSpider ID913247

More details:

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

[4-(4-Fluorophenyl)-1-piperazinyl][4-(3-hydroxy-3-methyl-1-butyn-1-yl)phenyl]methanone [ACD/IUPAC Name]
[4-(4-Fluorophényl)-1-pipérazinyl][4-(3-hydroxy-3-méthyl-1-butyn-1-yl)phényl]méthanone [French] [ACD/IUPAC Name]
[4-(4-Fluorphenyl)-1-piperazinyl][4-(3-hydroxy-3-methyl-1-butin-1-yl)phenyl]methanon [German] [ACD/IUPAC Name]
Methanone, [4-(4-fluorophenyl)-1-piperazinyl][4-(3-hydroxy-3-methyl-1-butyn-1-yl)phenyl]- [ACD/Index Name]
[4-(4-fluorophenyl)piperazin-1-yl][4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methanone
[4-(4-fluorophenyl)piperazin-1-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone
[4-(4-Fluoro-phenyl)-piperazin-1-yl]-[4-(3-hydroxy-3-methyl-but-1-ynyl)-phenyl]-methanone
352659-76-8 [RN]
4-(4-{[4-(4-fluorophenyl)-1-piperazinyl]carbonyl}phenyl)-2-methyl-3-butyn-2-ol
4-{4-[4-(4-FLUOROPHENYL)PIPERAZINE-1-CARBONYL]PHENYL}-2-METHYLBUT-3-YN-2-OL

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

ZINC00759581 [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: 560.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 88.6±3.0 kJ/mol
    Flash Point: 292.5±30.1 °C
    Index of Refraction: 1.632
    Molar Refractivity: 103.3±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.53
    ACD/LogD (pH 5.5): 2.98
    ACD/BCF (pH 5.5): 108.02
    ACD/KOC (pH 5.5): 992.78
    ACD/LogD (pH 7.4): 2.98
    ACD/BCF (pH 7.4): 108.30
    ACD/KOC (pH 7.4): 995.36
    Polar Surface Area: 44 Å2
    Polarizability: 40.9±0.5 10-24cm3
    Surface Tension: 59.0±5.0 dyne/cm
    Molar Volume: 289.6±5.0 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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.71E-012  (Modified Grain method)
    Subcooled liquid VP: 3.31E-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):  17.57
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  267.56 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.03E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.018E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -14.484  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.354
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4159
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4613  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0965  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1057
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5435
 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):  4.41E-008 Pa (3.31E-010 mm Hg)
  Log Koa (Koawin est  ): 17.354
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  68 
       Octanol/air (Koa) model:  5.55E+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 = 124.3037 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.033 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   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    :  2783
      Log Koc:  3.444 

 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 = 1.507 (BCF = 32.12)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  8.03E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.396E+013  hours   (5.816E+011 days)
    Half-Life from Model Lake : 1.523E+014  hours   (6.344E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       6.66e-007       2.06         1000       
   Water     7.81            4.32e+003    1000       
   Soil      92              8.64e+003    1000       
   Sediment  0.159           3.89e+004    0          
     Persistence Time: 6.08e+003 hr

    Click to predict properties on the Chemicalize site


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