ChemSpider 2D Image | tert-butyl 4-(aminomethyl)-4-phenylpiperidine-1-carboxylate | C17H26N2O2

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

  • Molecular FormulaC17H26N2O2
  • Average mass290.401 Da
  • Monoisotopic mass290.199432 Da
  • ChemSpider ID8740840

More details:

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

158144-82-2 [RN]
1-Piperidinecarboxylic acid, 4-(aminomethyl)-4-phenyl-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 4-(aminomethyl)-4-phenyl-1-piperidinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-4-(aminomethyl)-4-phenyl-1-piperidincarboxylat [German] [ACD/IUPAC Name]
4-(Aminométhyl)-4-phényl-1-pipéridinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
tert-butyl 4-(aminomethyl)-4-phenylpiperidine-1-carboxylate
1-N-Boc-4-aminomethyl-4-phenylpiperidine
1-Piperidinecarboxylicacid, 4-(aminomethyl)-4-phenyl-, 1,1-dimethylethyl ester
1-Piperidinecarboxylicacid,4-(aminomethyl)-4-phenyl-,1,1-dimethylethyl ester
4-Aminomethyl-4-phenyl-piperidine-1-carboxylic acid tert-butyl ester
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 402.7±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.4±3.0 kJ/mol
    Flash Point: 197.3±26.8 °C
    Index of Refraction: 1.530
    Molar Refractivity: 84.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.68
    ACD/LogD (pH 5.5): -0.28
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.23
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.13
    Polar Surface Area: 56 Å2
    Polarizability: 33.3±0.5 10-24cm3
    Surface Tension: 41.1±3.0 dyne/cm
    Molar Volume: 272.1±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.99E-006  (Modified Grain method)
    Subcooled liquid VP: 3.92E-005 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):  150.9
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  230.74 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 :   5.08E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.571E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -9.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.163
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6029
   Biowin2 (Non-Linear Model)     :   0.3445
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1329  (months      )
   Biowin4 (Primary Survey Model) :   3.3637  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1439
   Biowin6 (MITI Non-Linear Model):   0.0526
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6068
 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):  0.00523 Pa (3.92E-005 mm Hg)
  Log Koa (Koawin est  ): 13.163
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000574 
       Octanol/air (Koa) model:  3.57 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0203 
       Mackay model           :  0.0439 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.2400 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.167 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0321 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.949E+004
      Log Koc:  4.470 

 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 = 1.982 (BCF = 95.85)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  5.08E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.964E+008  hours   (8.184E+006 days)
    Half-Life from Model Lake : 2.143E+009  hours   (8.928E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       2.51e-005       4.33         1000       
   Water     9.24            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.756           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

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