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Search term: 146603-99-8 (Found by approved synonym)
ChemSpider 2D Image | Ethyl N-Boc-4-allylpiperidine-4-carboxylate | C16H27NO4

Ethyl N-Boc-4-allylpiperidine-4-carboxylate

  • Molecular FormulaC16H27NO4
  • Average mass297.390 Da
  • Monoisotopic mass297.194000 Da
  • ChemSpider ID13676205

More details:

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

1-(1,1-Dimethylethyl) 4-ethyl 4-(2-propenyl)-1,4-piperidinedicarboxylate
1,4-Piperidinedicarboxylic acid, 4-(2-propen-1-yl)-, 1-(1,1-dimethylethyl) 4-ethyl ester [ACD/Index Name]
146603-99-8 [RN]
1-TERT-BUTYL 4-ETHYL 4-(PROP-2-EN-1-YL)PIPERIDINE-1,4-DICARBOXYLATE
1-tert-butyl 4-ethyl 4-allylpiperidine-1,4-dicarboxylate
4-Allyl-1,4-pipéridinedicarboxylate de 4-éthyle et de 1-(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
4-Ethyl 1-(2-methyl-2-propanyl) 4-allyl-1,4-piperidinedicarboxylate [ACD/IUPAC Name]
4-Ethyl-1-(2-methyl-2-propanyl)-4-allyl-1,4-piperidindicarboxylat [German] [ACD/IUPAC Name]
Ethyl 4-allyl-1-(tert-butoxycarbonyl)piperidine-4-carboxylate
Ethyl N-Boc-4-allylpiperidine-4-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

673730_ALDRICH [DBID]
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: 358.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.3±3.0 kJ/mol
Flash Point: 170.3±25.9 °C
Index of Refraction: 1.475
Molar Refractivity: 80.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 229.01
ACD/KOC (pH 5.5): 1701.32
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 229.01
ACD/KOC (pH 7.4): 1701.32
Polar Surface Area: 56 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 35.8±3.0 dyne/cm
Molar Volume: 286.4±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000252  (Modified Grain method)
    Subcooled liquid VP: 0.000597 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):  2.471
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.703 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.54E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.991E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -6.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.334
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4918
   Biowin2 (Non-Linear Model)     :   0.6054
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2112  (months      )
   Biowin4 (Primary Survey Model) :   3.5344  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4608
   Biowin6 (MITI Non-Linear Model):   0.3945
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6275
 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):  0.0796 Pa (0.000597 mm Hg)
  Log Koa (Koawin est  ): 11.334
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.77E-005 
       Octanol/air (Koa) model:  0.053 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00136 
       Mackay model           :  0.00301 
       Octanol/air (Koa) model:  0.809 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.3707 E-12 cm3/molecule-sec
      Half-Life =     0.204 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.451 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00218 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1656
      Log Koc:  3.219 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.843E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.759  years  
  Kb Half-Life at pH 7:      37.592  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.646 (BCF = 442.9)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.54E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.975E+005  hours   (1.656E+004 days)
    Half-Life from Model Lake : 4.337E+006  hours   (1.807E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       0.0103          4.04         1000       
   Water     8.42            1.44e+003    1000       
   Soil      85.7            2.88e+003    1000       
   Sediment  5.85            1.3e+004     0          
     Persistence Time: 2.83e+003 hr

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