ChemSpider 2D Image | 4-(4-Fluorophenoxy)piperidine | C11H14FNO

4-(4-Fluorophenoxy)piperidine

  • Molecular FormulaC11H14FNO
  • Average mass195.233 Da
  • Monoisotopic mass195.105942 Da
  • ChemSpider ID2965134

More details:

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

3413-28-3 [RN]
4-(4-Fluorophenoxy)piperidine [ACD/IUPAC Name]
4-(4-Fluorophénoxy)pipéridine [French] [ACD/IUPAC Name]
4-(4-Fluorphenoxy)piperidin [German] [ACD/IUPAC Name]
Piperidine, 4-(4-fluorophenoxy)- [ACD/Index Name]
[3413-28-3] [RN]
4-(4-FLUOROPHENOXY) PIPERIDINE
4-(4-Fluoro-phenoxy)-piperidine
4-(4-Fluorophenoxy)piperidine (en)
4-(4-fluorophenoxy)piperidine hydrochloride
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
MFCD03840127 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 292.4±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.2±3.0 kJ/mol
    Flash Point: 130.6±24.6 °C
    Index of Refraction: 1.510
    Molar Refractivity: 52.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.24
    ACD/LogD (pH 5.5): -1.00
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.69
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 21 Å2
    Polarizability: 20.9±0.5 10-24cm3
    Surface Tension: 35.9±3.0 dyne/cm
    Molar Volume: 176.2±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  278.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00218  (Modified Grain method)
    Subcooled liquid VP: 0.00592 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):  3090
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5509.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.67E-008  atm-m3/mole
   Group Method:   2.74E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.812E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -5.450  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.010
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1303
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3271  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6999  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5014
   Biowin6 (MITI Non-Linear Model):   0.0085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3691
 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):  0.789 Pa (0.00592 mm Hg)
  Log Koa (Koawin est  ): 8.010
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.8E-006 
       Octanol/air (Koa) model:  2.51E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000137 
       Mackay model           :  0.000304 
       Octanol/air (Koa) model:  0.00201 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.3562 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.142 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000221 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2348
      Log Koc:  3.371 

 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 = 1.269 (BCF = 18.56)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2987  hours   (124.5 days)
    Half-Life from Model Lake :  3.27E+004  hours   (1363 days)

 Removal In Wastewater Treatment:
    Total removal:               3.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.11            2.28         1000       
   Water     22.4            900          1000       
   Soil      77.3            1.8e+003     1000       
   Sediment  0.205           8.1e+003     0          
     Persistence Time: 962 hr

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