ChemSpider 2D Image | 1-Boc-3-(aminomethyl)piperidine | C11H22N2O2

1-Boc-3-(aminomethyl)piperidine

  • Molecular FormulaC11H22N2O2
  • Average mass214.305 Da
  • Monoisotopic mass214.168121 Da
  • ChemSpider ID2037247

More details:

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

162167-97-7 [RN]
1-Boc-3-(aminomethyl)piperidine
2-Methyl-2-propanyl 3-(aminomethyl)-1-piperidinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-3-(aminomethyl)-1-piperidincarboxylat [German] [ACD/IUPAC Name]
3-(Aminométhyl)-1-pipéridinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
MFCD01317792 [MDL number]
tert-butyl 3-(aminomethyl)piperidine-1-carboxylate
(R)-1-BOC-3-(AMINOMETHYL)PIPERIDINE
(R)-1-N-Boc-3-(aminomethyl)piperidine
(R)-3-Aminomethyl-1-Boc-piperidine
More...

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

CCRIS 4693 [DBID]
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar H52832
      36/37/38 Alfa Aesar H52832
      H315-H319-H335 Alfa Aesar H52832
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H52832
      Warning Alfa Aesar H52832
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H52832

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

Density: 1.0±0.1 g/cm3
Boiling Point: 299.4±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.9±3.0 kJ/mol
Flash Point: 134.9±19.8 °C
Index of Refraction: 1.482
Molar Refractivity: 59.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.90
ACD/LogD (pH 5.5): -1.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 56 Å2
Polarizability: 23.7±0.5 10-24cm3
Surface Tension: 37.1±3.0 dyne/cm
Molar Volume: 209.4±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00137  (Modified Grain method)
    Subcooled liquid VP: 0.00424 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):  6870
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31569 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.29E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.623E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -8.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.620
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6950
   Biowin2 (Non-Linear Model)     :   0.5894
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4912  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6220  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2740
   Biowin6 (MITI Non-Linear Model):   0.1390
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0258
 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):  0.565 Pa (0.00424 mm Hg)
  Log Koa (Koawin est  ): 10.620
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.31E-006 
       Octanol/air (Koa) model:  0.0102 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000192 
       Mackay model           :  0.000424 
       Octanol/air (Koa) model:  0.45 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.5543 E-12 cm3/molecule-sec
      Half-Life =     0.183 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.192 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000308 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  805.2
      Log Koc:  2.906 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.978E-015  L/mol-sec
  Kb Half-Life at pH 8: 5.521E+012  years  
  Kb Half-Life at pH 7: 5.521E+013  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.867 (BCF = 7.361)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.363E+007  hours   (5.678E+005 days)
    Half-Life from Model Lake : 1.487E+008  hours   (6.194E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       0.000596        4.38         1000       
   Water     22.5            900          1000       
   Soil      77.4            1.8e+003     1000       
   Sediment  0.09            8.1e+003     0          
     Persistence Time: 1.43e+003 hr

Click to predict properties on the Chemicalize site


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