ChemSpider 2D Image | 4-(2-Fluorophenyl)piperidine | C11H14FN

4-(2-Fluorophenyl)piperidine

  • Molecular FormulaC11H14FN
  • Average mass179.234 Da
  • Monoisotopic mass179.111023 Da
  • ChemSpider ID13649973

More details:

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

180161-17-5 [RN]
4-(2-Fluorophenyl)piperidine [ACD/IUPAC Name]
4-(2-Fluorophényl)pipéridine [French] [ACD/IUPAC Name]
4-(2-Fluorphenyl)piperidin [German] [ACD/IUPAC Name]
Piperidine, 4-(2-fluorophenyl)- [ACD/Index Name]
[180161-17-5] [RN]
4-(2-Fluoro-phenyl)-piperidine
4-(2-FLUORO-PHENYL)PIPERIDINE
4-(2-Fluorophenyl)piperidine hydrochloride
4-(2-FLUOROPHENYL)PIPERIDINE|4-(2-FLUOROPHENYL)PIPERIDINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
MFCD02180644 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 242.9±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.0±3.0 kJ/mol
    Flash Point: 100.7±27.3 °C
    Index of Refraction: 1.507
    Molar Refractivity: 50.8±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.44
    ACD/LogD (pH 5.5): -0.74
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.18
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.35
    Polar Surface Area: 12 Å2
    Polarizability: 20.2±0.5 10-24cm3
    Surface Tension: 34.3±3.0 dyne/cm
    Molar Volume: 170.9±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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  261.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00726  (Modified Grain method)
    Subcooled liquid VP: 0.0144 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):  1482
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3206.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-006  atm-m3/mole
   Group Method:   2.45E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.155E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -4.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.199
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0607
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3457  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5773  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3316
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0702
 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):  1.92 Pa (0.0144 mm Hg)
  Log Koa (Koawin est  ): 7.199
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56E-006 
       Octanol/air (Koa) model:  3.88E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.64E-005 
       Mackay model           :  0.000125 
       Octanol/air (Koa) model:  0.00031 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.0683 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.379 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.07E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5833
      Log Koc:  3.766 

 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 = 1.628 (BCF = 42.43)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3201  hours   (133.4 days)
    Half-Life from Model Lake : 3.503E+004  hours   (1460 days)

 Removal In Wastewater Treatment:
    Total removal:               5.88  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.119           2.76         1000       
   Water     19.2            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  0.457           8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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