ChemSpider 2D Image | 4-Benzyl-1-(4-ethylbenzyl)piperidine | C21H27N

4-Benzyl-1-(4-ethylbenzyl)piperidine

  • Molecular FormulaC21H27N
  • Average mass293.446 Da
  • Monoisotopic mass293.214355 Da
  • ChemSpider ID3566626

More details:

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

4-Benzyl-1-(4-ethylbenzyl)piperidin [German] [ACD/IUPAC Name]
4-Benzyl-1-(4-ethylbenzyl)piperidine [ACD/IUPAC Name]
4-Benzyl-1-(4-éthylbenzyl)pipéridine [French] [ACD/IUPAC Name]
Piperidine, 1-[(4-ethylphenyl)methyl]-4-(phenylmethyl)- [ACD/Index Name]
4-Benzyl-1-(4-ethyl-benzyl)-piperidine
4-benzyl-1-[(4-ethylphenyl)methyl]piperidine
827333-05-1 [RN]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 403.0±14.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.4±3.0 kJ/mol
    Flash Point: 176.4±17.0 °C
    Index of Refraction: 1.573
    Molar Refractivity: 94.5±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.73
    ACD/LogD (pH 5.5): 2.41
    ACD/BCF (pH 5.5): 7.66
    ACD/KOC (pH 5.5): 21.13
    ACD/LogD (pH 7.4): 3.67
    ACD/BCF (pH 7.4): 140.14
    ACD/KOC (pH 7.4): 386.57
    Polar Surface Area: 3 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 42.1±3.0 dyne/cm
    Molar Volume: 286.9±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) =  6.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.81E-007  (Modified Grain method)
    Subcooled liquid VP: 1.18E-005 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):  0.6021
       log Kow used: 6.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17958 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.78E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.650E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.27  (KowWin est)
  Log Kaw used:  -4.709  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.979
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6400
   Biowin2 (Non-Linear Model)     :   0.3946
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1682  (months      )
   Biowin4 (Primary Survey Model) :   3.0042  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2471
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6505
 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):  0.00157 Pa (1.18E-005 mm Hg)
  Log Koa (Koawin est  ): 10.979
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00191 
       Octanol/air (Koa) model:  0.0234 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0644 
       Mackay model           :  0.132 
       Octanol/air (Koa) model:  0.652 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.4884 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.111 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.023E+006
      Log Koc:  6.010 

 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 = 4.129 (BCF = 1.345e+004)
       log Kow used: 6.27 (estimated)

 Volatilization from Water:
    Henry LC:  4.78E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2100  hours   (87.5 days)
    Half-Life from Model Lake : 2.305E+004  hours   (960.5 days)

 Removal In Wastewater Treatment:
    Total removal:              93.02  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.24  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       0.0245          2.22         1000       
   Water     2.32            1.44e+003    1000       
   Soil      34.2            2.88e+003    1000       
   Sediment  63.5            1.3e+004     0          
     Persistence Time: 4.13e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement