ChemSpider 2D Image | N-Boc-4-ethyl piperidinecarboxylate | C14H25NO4

N-Boc-4-ethyl piperidinecarboxylate

  • Molecular FormulaC14H25NO4
  • Average mass271.353 Da
  • Monoisotopic mass271.178345 Da
  • ChemSpider ID8168924

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

135716-09-5 [RN]
2-Methyl-2-propanyl 4-(2-ethoxy-2-oxoethyl)-1-piperidinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-4-(2-ethoxy-2-oxoethyl)-1-piperidincarboxylat [German] [ACD/IUPAC Name]
4-(2-Éthoxy-2-oxoéthyl)-1-pipéridinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
4-Piperidineacetic acid, 1-[(1,1-dimethylethoxy)carbonyl]-, ethyl ester [ACD/Index Name]
Ethyl 1-[(1,1-dimethylethoxy)carbonyl]-4-piperidineacetate
MFCD08275143 [MDL number]
N-Boc-4-ethyl piperidinecarboxylate
tert-Butyl 4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
[135716-09-5] [RN]
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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: 339.2±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.3±3.0 kJ/mol
    Flash Point: 158.9±20.4 °C
    Index of Refraction: 1.467
    Molar Refractivity: 71.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.31
    ACD/LogD (pH 5.5): 3.00
    ACD/BCF (pH 5.5): 112.19
    ACD/KOC (pH 5.5): 1020.85
    ACD/LogD (pH 7.4): 3.00
    ACD/BCF (pH 7.4): 112.19
    ACD/KOC (pH 7.4): 1020.85
    Polar Surface Area: 56 Å2
    Polarizability: 28.5±0.5 10-24cm3
    Surface Tension: 35.8±3.0 dyne/cm
    Molar Volume: 258.8±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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  302.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00169  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  17.09
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  225.74 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.531E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -7.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.643
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6881
   Biowin2 (Non-Linear Model)     :   0.9256
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4809  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7254  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4645
   Biowin6 (MITI Non-Linear Model):   0.4278
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0332
 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):  0.225 Pa (0.00169 mm Hg)
  Log Koa (Koawin est  ): 10.643
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.33E-005 
       Octanol/air (Koa) model:  0.0108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000481 
       Mackay model           :  0.00106 
       Octanol/air (Koa) model:  0.463 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.8881 E-12 cm3/molecule-sec
      Half-Life =     0.370 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.443 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000772 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  534.8
      Log Koc:  2.728 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.685E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.303  years  
  Kb Half-Life at pH 7:      13.034  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.024 (BCF = 105.7)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.997E+005  hours   (2.082E+004 days)
    Half-Life from Model Lake : 5.452E+006  hours   (2.272E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              13.97  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.78  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       0.0137          8.89         1000       
   Water     11.8            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.939           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

    Click to predict properties on the Chemicalize site


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