ChemSpider 2D Image | 1-(2-Fluorobenzyl)-4-methylpiperidine | C13H18FN

1-(2-Fluorobenzyl)-4-methylpiperidine

  • Molecular FormulaC13H18FN
  • Average mass207.287 Da
  • Monoisotopic mass207.142334 Da
  • ChemSpider ID3566630

More details:

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

1-(2-Fluorbenzyl)-4-methylpiperidin [German] [ACD/IUPAC Name]
1-(2-Fluorobenzyl)-4-methylpiperidine [ACD/IUPAC Name]
1-(2-Fluorobenzyl)-4-méthylpipéridine [French] [ACD/IUPAC Name]
Piperidine, 1-[(2-fluorophenyl)methyl]-4-methyl- [ACD/Index Name]
1-(2-Fluoro-benzyl)-4-methyl-piperidine
1-[(2-fluorophenyl)methyl]-4-methylpiperidine
827333-10-8 [RN]
Piperidine, 1-[(2-fluorophenyl)methyl]-4-methyl- (9CI)

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 259.8±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.8±3.0 kJ/mol
    Flash Point: 110.9±20.4 °C
    Index of Refraction: 1.517
    Molar Refractivity: 60.5±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.30
    ACD/LogD (pH 5.5): 1.00
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.86
    ACD/LogD (pH 7.4): 2.64
    ACD/BCF (pH 7.4): 33.23
    ACD/KOC (pH 7.4): 213.33
    Polar Surface Area: 3 Å2
    Polarizability: 24.0±0.5 10-24cm3
    Surface Tension: 34.9±3.0 dyne/cm
    Molar Volume: 200.0±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  271.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00389  (Modified Grain method)
    Subcooled liquid VP: 0.00889 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):  269.2
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  346.31 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.71E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.941E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -3.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.445
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3664
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0793  (months      )
   Biowin4 (Primary Survey Model) :   3.2741  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0969
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1480
 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):  1.19 Pa (0.00889 mm Hg)
  Log Koa (Koawin est  ): 7.445
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.53E-006 
       Octanol/air (Koa) model:  6.84E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.14E-005 
       Mackay model           :  0.000202 
       Octanol/air (Koa) model:  0.000547 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.9583 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.223 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000147 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.282E+004
      Log Koc:  4.108 

 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 = 2.168 (BCF = 147.4)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  4.71E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      180.4  hours   (7.518 days)
    Half-Life from Model Lake :       2089  hours   (87.05 days)

 Removal In Wastewater Treatment:
    Total removal:              19.60  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    19.15  percent
    Total to Air:                0.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0729          2.45         1000       
   Water     13.7            1.44e+003    1000       
   Soil      84.1            2.88e+003    1000       
   Sediment  2.11            1.3e+004     0          
     Persistence Time: 1.61e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement