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Search term: MF = 'C_{12}H_{17}FN_{2}O'
ChemSpider 2D Image | beta-(p-Fluorophenyl)-1-piperazineethanol | C12H17FN2O

β-(p-Fluorophenyl)-1-piperazineethanol

  • Molecular FormulaC12H17FN2O
  • Average mass224.275 Da
  • Monoisotopic mass224.132492 Da
  • ChemSpider ID10145422

More details:

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

1-Piperazineethanol, β-(4-fluorophenyl)- [ACD/Index Name]
1-Piperazineethanol, β-(p-fluorophenyl)-
2-(4-Fluorophenyl)-2-(1-piperazinyl)ethanol [ACD/IUPAC Name]
2-(4-Fluorophényl)-2-(1-pipérazinyl)éthanol [French] [ACD/IUPAC Name]
2-(4-Fluorphenyl)-2-(1-piperazinyl)ethanol [German] [ACD/IUPAC Name]
β-(p-Fluorophenyl)-1-piperazineethanol
[958827-59-3] [RN]
2-(4-fluorophenyl)-2-(piperazin-1-yl)ethan-1-ol
2-(4-FLUOROPHENYL)-2-(PIPERAZIN-1-YL)ETHANOL
2-(4-fluorophenyl)-2-piperazin-1-ylethanol
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 345.8±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.3±3.0 kJ/mol
    Flash Point: 162.9±26.5 °C
    Index of Refraction: 1.549
    Molar Refractivity: 60.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.11
    ACD/LogD (pH 5.5): -2.02
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.74
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.58
    Polar Surface Area: 36 Å2
    Polarizability: 24.1±0.5 10-24cm3
    Surface Tension: 44.0±3.0 dyne/cm
    Molar Volume: 190.8±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) =  0.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.67E-007  (Modified Grain method)
    Subcooled liquid VP: 8.7E-006 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):  1.944e+005
       log Kow used: 0.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.468E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.27  (KowWin est)
  Log Kaw used:  -12.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.314
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0619
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2262  (months      )
   Biowin4 (Primary Survey Model) :   3.4223  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3233
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7314
 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):  0.00116 Pa (8.7E-006 mm Hg)
  Log Koa (Koawin est  ): 12.314
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00259 
       Octanol/air (Koa) model:  0.506 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0854 
       Mackay model           :  0.171 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.0278 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.128 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  431.8
      Log Koc:  2.635 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.967E+010  hours   (1.653E+009 days)
    Half-Life from Model Lake : 4.328E+011  hours   (1.803E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.79e-007       1.28         1000       
   Water     48.2            1.44e+003    1000       
   Soil      51.7            2.88e+003    1000       
   Sediment  0.0954          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

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