ChemSpider 2D Image | [4-(Aminomethyl)-1-benzyl-4-piperidinyl]methanol | C14H22N2O

[4-(Aminomethyl)-1-benzyl-4-piperidinyl]methanol

  • Molecular FormulaC14H22N2O
  • Average mass234.337 Da
  • Monoisotopic mass234.173218 Da
  • ChemSpider ID10675364

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

[4-(Aminomethyl)-1-benzyl-4-piperidinyl]methanol [German] [ACD/IUPAC Name]
[4-(Aminomethyl)-1-benzyl-4-piperidinyl]methanol [ACD/IUPAC Name]
[4-(Aminométhyl)-1-benzyl-4-pipéridinyl]méthanol [French] [ACD/IUPAC Name]
[4-(Aminomethyl)-1-benzylpiperidin-4-yl]methanol
162686-54-6 [RN]
4-(Aminomethyl)-1-(phenylmethyl)-4-piperidinemethanol
4-Piperidinemethanol, 4-(aminomethyl)-1-(phenylmethyl)- [ACD/Index Name]
(4-(Aminomethyl)-1-benzylpiperidin-4-yl)methanol
4-(Aminomethyl)-1-benzyl-4-(hydroxymethyl)piperidine
4-(aminomethyl)-1-benzyl-4-piperidinemethanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.1±0.1 g/cm3
    Boiling Point: 359.3±12.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 63.8±3.0 kJ/mol
    Flash Point: 171.1±19.6 °C
    Index of Refraction: 1.558
    Molar Refractivity: 70.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.81
    ACD/LogD (pH 5.5): -3.27
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.26
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 49 Å2
    Polarizability: 27.8±0.5 10-24cm3
    Surface Tension: 45.2±3.0 dyne/cm
    Molar Volume: 217.6±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) =  1.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-007  (Modified Grain method)
    Subcooled liquid VP: 1.79E-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):  3.78e+004
       log Kow used: 1.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.3177e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.085E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.04  (KowWin est)
  Log Kaw used:  -12.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.123
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6874
   Biowin2 (Non-Linear Model)     :   0.4407
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4208  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2458  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3553
   Biowin6 (MITI Non-Linear Model):   0.1572
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9573
 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):  0.000239 Pa (1.79E-006 mm Hg)
  Log Koa (Koawin est  ): 13.123
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0126 
       Octanol/air (Koa) model:  3.26 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.312 
       Mackay model           :  0.501 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.5703 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.920 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.407 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1021
      Log Koc:  3.009 

 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 = -0.547 (BCF = 0.2837)
       log Kow used: 1.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.437E+010  hours   (1.849E+009 days)
    Half-Life from Model Lake :  4.84E+011  hours   (2.017E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       3.96e-007       1.84         1000       
   Water     40.2            900          1000       
   Soil      59.7            1.8e+003     1000       
   Sediment  0.0856          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

    Click to predict properties on the Chemicalize site


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