ChemSpider 2D Image | 2-{1-[5-(Aminomethyl)-2-pyridinyl]-2-piperidinyl}ethanol | C13H21N3O

2-{1-[5-(Aminomethyl)-2-pyridinyl]-2-piperidinyl}ethanol

  • Molecular FormulaC13H21N3O
  • Average mass235.325 Da
  • Monoisotopic mass235.168457 Da
  • ChemSpider ID16813045

More details:

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

2-{1-[5-(Aminomethyl)-2-pyridinyl]-2-piperidinyl}ethanol [ACD/IUPAC Name]
2-{1-[5-(Aminomethyl)-2-pyridinyl]-2-piperidinyl}ethanol [German] [ACD/IUPAC Name]
2-{1-[5-(Aminométhyl)-2-pyridinyl]-2-pipéridinyl}éthanol [French] [ACD/IUPAC Name]
2-{1-[5-(aminomethyl)pyridin-2-yl]piperidin-2-yl}ethanol
2-Piperidineethanol, 1-[5-(aminomethyl)-2-pyridinyl]- [ACD/Index Name]
2-(1-[5-(AMINOMETHYL)PYRIDIN-2-YL]PIPERIDIN-2-YL)ETHAN-1-OL
2-{1-[5-(aminomethyl)pyridin-2-yl]piperidin-2-yl}ethan-1-ol
954572-56-6 [RN]
MFCD09741368 [MDL number]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 444.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 74.0±3.0 kJ/mol
Flash Point: 222.7±25.9 °C
Index of Refraction: 1.566
Molar Refractivity: 68.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.14
ACD/LogD (pH 5.5): -2.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.71
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.51
Polar Surface Area: 62 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 50.4±3.0 dyne/cm
Molar Volume: 210.0±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) =  1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.04E-008  (Modified Grain method)
    Subcooled liquid VP: 8.28E-007 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):  3.027e+004
       log Kow used: 1.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.46E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.156E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.15  (KowWin est)
  Log Kaw used:  -13.461  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.611
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5882
   Biowin2 (Non-Linear Model)     :   0.1228
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3946  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3742  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2473
   Biowin6 (MITI Non-Linear Model):   0.0504
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0301
 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):  0.00011 Pa (8.28E-007 mm Hg)
  Log Koa (Koawin est  ): 14.611
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0272 
       Octanol/air (Koa) model:  100 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.495 
       Mackay model           :  0.685 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.3603 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.153 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.59 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  247
      Log Koc:  2.393 

 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 = -0.465 (BCF = 0.3427)
       log Kow used: 1.15 (estimated)

 Volatilization from Water:
    Henry LC:  8.46E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.062E+012  hours   (4.424E+010 days)
    Half-Life from Model Lake : 1.158E+013  hours   (4.826E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       2.3e-008        2.31         1000       
   Water     38.8            900          1000       
   Soil      61.2            1.8e+003     1000       
   Sediment  0.0849          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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