ChemSpider 2D Image | 1-Boc-2,2-dimethylpiperidin-4-one | C12H21NO3

1-Boc-2,2-dimethylpiperidin-4-one

  • Molecular FormulaC12H21NO3
  • Average mass227.300 Da
  • Monoisotopic mass227.152145 Da
  • ChemSpider ID10610489

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

1-Boc-2,2-dimethylpiperidin-4-one
1-Piperidinecarboxylic acid, 2,2-dimethyl-4-oxo-, 1,1-dimethylethyl ester [ACD/Index Name]
2,2-Diméthyl-4-oxo-1-pipéridinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl 2,2-dimethyl-4-oxo-1-piperidinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-2,2-dimethyl-4-oxo-1-piperidincarboxylat [German] [ACD/IUPAC Name]
346593-03-1 [RN]
[346593-03-1] [RN]
1-Boc-2,2-dimethyl-piperidin-4-one
1-tert-butoxycarbonyl-2,2-dimethyl-4-piperidone
2,2-Dimethyl-4-oxopiperidine-1-carboxylic acid tert-butyl ester
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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: 1.0±0.1 g/cm3
    Boiling Point: 303.4±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.4±3.0 kJ/mol
    Flash Point: 137.3±25.9 °C
    Index of Refraction: 1.467
    Molar Refractivity: 60.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.42
    ACD/LogD (pH 5.5): 1.56
    ACD/BCF (pH 5.5): 9.05
    ACD/KOC (pH 5.5): 168.44
    ACD/LogD (pH 7.4): 1.56
    ACD/BCF (pH 7.4): 9.05
    ACD/KOC (pH 7.4): 168.44
    Polar Surface Area: 47 Å2
    Polarizability: 24.1±0.5 10-24cm3
    Surface Tension: 34.1±3.0 dyne/cm
    Molar Volume: 219.6±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) =  1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000656  (Modified Grain method)
    Subcooled liquid VP: 0.00253 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):  736
       log Kow used: 1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6199.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.10E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.666E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.91  (KowWin est)
  Log Kaw used:  -7.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.807
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3578
   Biowin2 (Non-Linear Model)     :   0.0427
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2034  (months      )
   Biowin4 (Primary Survey Model) :   3.3843  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3066
   Biowin6 (MITI Non-Linear Model):   0.2352
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9822
 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):  0.337 Pa (0.00253 mm Hg)
  Log Koa (Koawin est  ): 9.807
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.89E-006 
       Octanol/air (Koa) model:  0.00157 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000321 
       Mackay model           :  0.000711 
       Octanol/air (Koa) model:  0.112 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.5791 E-12 cm3/molecule-sec
      Half-Life =     0.328 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.940 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000516 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  77.02
      Log Koc:  1.887 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.787E-019  L/mol-sec
  Kb Half-Life at pH 8: 3.236E+016  years  
  Kb Half-Life at pH 7: 3.236E+017  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.771 (BCF = 5.896)
       log Kow used: 1.91 (estimated)

 Volatilization from Water:
    Henry LC:  3.1E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.847E+006  hours   (1.186E+005 days)
    Half-Life from Model Lake : 3.106E+007  hours   (1.294E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       0.00232         7.88         1000       
   Water     25.2            1.44e+003    1000       
   Soil      74.7            2.88e+003    1000       
   Sediment  0.0899          1.3e+004     0          
     Persistence Time: 1.8e+003 hr

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