ChemSpider 2D Image | tert-butyl 4-(aminomethyl)-4-methylpiperidine-1-carboxylate | C12H24N2O2

tert-butyl 4-(aminomethyl)-4-methylpiperidine-1-carboxylate

  • Molecular FormulaC12H24N2O2
  • Average mass228.331 Da
  • Monoisotopic mass228.183777 Da
  • ChemSpider ID13676308

More details:

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

1,1-Dimethylethyl 4-(aminomethyl)-4-methyl-1-piperidinecarboxylate
236406-22-7 [RN]
tert-butyl 4-(aminomethyl)-4-methylpiperidine-1-carboxylate
[236406-22-7] [RN]
1-Boc-4-(aminomethyl)-4-methylpiperidine
4-(Aminomethyl)-1-Boc-4-methylpiperidine
4-Aminomethyl-1-Boc-4-methylpiperidine
AGN-PC-040NHX
CTK8B4965
DS-1780
More...

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: 1.0±0.1 g/cm3
    Boiling Point: 304.8±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.5±3.0 kJ/mol
    Flash Point: 138.1±20.4 °C
    Index of Refraction: 1.476
    Molar Refractivity: 64.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.48
    ACD/LogD (pH 5.5): -1.43
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.92
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 56 Å2
    Polarizability: 25.5±0.5 10-24cm3
    Surface Tension: 35.3±3.0 dyne/cm
    Molar Volume: 227.9±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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  292.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000705  (Modified Grain method)
    Subcooled liquid VP: 0.00289 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):  2372
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14345 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 :   8.35E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.930E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -8.467  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.957
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5044
   Biowin2 (Non-Linear Model)     :   0.1735
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2481  (months      )
   Biowin4 (Primary Survey Model) :   3.4483  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2878
   Biowin6 (MITI Non-Linear Model):   0.1570
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4274
 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):  0.385 Pa (0.00289 mm Hg)
  Log Koa (Koawin est  ): 10.957
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.79E-006 
       Octanol/air (Koa) model:  0.0222 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000281 
       Mackay model           :  0.000622 
       Octanol/air (Koa) model:  0.64 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.1115 E-12 cm3/molecule-sec
      Half-Life =     0.194 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.329 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000452 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1215
      Log Koc:  3.085 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.520E-013  L/mol-sec
  Kb Half-Life at pH 8: 6.240E+010  years  
  Kb Half-Life at pH 7: 6.240E+011  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.216 (BCF = 16.45)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  8.35E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.06E+007  hours   (4.415E+005 days)
    Half-Life from Model Lake : 1.156E+008  hours   (4.816E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  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       0.000482        4.66         1000       
   Water     14.8            1.44e+003    1000       
   Soil      85.1            2.88e+003    1000       
   Sediment  0.125           1.3e+004     0          
     Persistence Time: 2.35e+003 hr

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