ChemSpider 2D Image | 4-(aminomethyl)-1-phenethylpiperidin-4-ol | C14H22N2O

4-(aminomethyl)-1-phenethylpiperidin-4-ol

  • Molecular FormulaC14H22N2O
  • Average mass234.337 Da
  • Monoisotopic mass234.173218 Da
  • ChemSpider ID81496

More details:

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

23808-42-6 [RN]
245-896-6 [EINECS]
4-(Aminomethyl)-1-(2-phenylethyl)-4-piperidinol [ACD/IUPAC Name]
4-(Aminomethyl)-1-(2-phenylethyl)-4-piperidinol [German] [ACD/IUPAC Name]
4-(Aminométhyl)-1-(2-phényléthyl)-4-pipéridinol [French] [ACD/IUPAC Name]
4-(Aminomethyl)-1-(2-phenylethyl)piperidin-4-ol
4-(aminomethyl)-1-phenethylpiperidin-4-ol
4-Piperidinol, 4-(aminomethyl)-1-(2-phenylethyl)- [ACD/Index Name]
[23808-42-6] [RN]
4-(aminomethyl)-1-(2-phenethyl)piperidine-4-ol
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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, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 387.6±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 67.2±3.0 kJ/mol
    Flash Point: 188.2±22.3 °C
    Index of Refraction: 1.563
    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: 0.83
    ACD/LogD (pH 5.5): -2.76
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.84
    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: 46.5±3.0 dyne/cm
    Molar Volume: 216.0±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) =  0.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-007  (Modified Grain method)
    Subcooled liquid VP: 3.29E-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):  5.855e+004
       log Kow used: 0.82 (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:   2.68E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.422E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.82  (KowWin est)
  Log Kaw used:  -12.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.903
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5834
   Biowin2 (Non-Linear Model)     :   0.3145
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1860  (months      )
   Biowin4 (Primary Survey Model) :   3.0478  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1942
   Biowin6 (MITI Non-Linear Model):   0.0640
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2045
 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):  0.000439 Pa (3.29E-006 mm Hg)
  Log Koa (Koawin est  ): 12.903
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00684 
       Octanol/air (Koa) model:  1.96 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.198 
       Mackay model           :  0.354 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 166.9246 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.769 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.276 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  947.6
      Log Koc:  2.977 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.82 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-016 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.344E+012  hours   (1.393E+011 days)
    Half-Life from Model Lake : 3.648E+013  hours   (1.52E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       3.76e-009       1.54         1000       
   Water     45.1            1.44e+003    1000       
   Soil      54.8            2.88e+003    1000       
   Sediment  0.0936          1.3e+004     0          
     Persistence Time: 1.25e+003 hr

    Click to predict properties on the Chemicalize site


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