ChemSpider 2D Image | (R)-1-N-Boc-piperidine-2-ethanol | C12H23NO3

(R)-1-N-Boc-piperidine-2-ethanol

  • Molecular FormulaC12H23NO3
  • Average mass229.316 Da
  • Monoisotopic mass229.167801 Da
  • ChemSpider ID1246047

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-2-(2-Hydroxyéthyl)-1-pipéridinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
(R)-1-N-Boc-piperidine-2-ethanol
1,1-Dimethylethyl (2R)-2-(2-hydroxyethyl)-1-piperidinecarboxylate
1-Piperidinecarboxylic acid, 2-(2-hydroxyethyl)-, 1,1-dimethylethyl ester, (2R)- [ACD/Index Name]
250249-85-5 [RN]
2-Methyl-2-propanyl (2R)-2-(2-hydroxyethyl)-1-piperidinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(2R)-2-(2-hydroxyethyl)-1-piperidincarboxylat [German] [ACD/IUPAC Name]
tert-Butyl (2R)-2-(2-hydroxyethyl)piperidine-1-carboxylate
(R)-1-Boc-Piperidine-2-Ethanol
(R)-1-N-Boc-Piperidine-2-Ethanol (en)
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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: 324.1±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 65.6±6.0 kJ/mol
    Flash Point: 149.8±20.4 °C
    Index of Refraction: 1.479
    Molar Refractivity: 62.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.38
    ACD/LogD (pH 5.5): 1.74
    ACD/BCF (pH 5.5): 12.27
    ACD/KOC (pH 5.5): 209.46
    ACD/LogD (pH 7.4): 1.74
    ACD/BCF (pH 7.4): 12.27
    ACD/KOC (pH 7.4): 209.46
    Polar Surface Area: 50 Å2
    Polarizability: 24.7±0.5 10-24cm3
    Surface Tension: 37.6±3.0 dyne/cm
    Molar Volume: 219.8±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-005  (Modified Grain method)
    Subcooled liquid VP: 4.84E-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):  211.1
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4239.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.97E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.529E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -8.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.446
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6927
   Biowin2 (Non-Linear Model)     :   0.5390
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5935  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6865  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4066
   Biowin6 (MITI Non-Linear Model):   0.3685
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0073
 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):  0.00645 Pa (4.84E-005 mm Hg)
  Log Koa (Koawin est  ): 11.446
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000465 
       Octanol/air (Koa) model:  0.0685 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0165 
       Mackay model           :  0.0359 
       Octanol/air (Koa) model:  0.846 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.6437 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.941 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0262 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  61.04
      Log Koc:  1.786 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.399E-018  L/mol-sec
  Kb Half-Life at pH 8: 1.570E+016  years  
  Kb Half-Life at pH 7: 1.570E+017  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.250 (BCF = 17.78)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.97E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.985E+007  hours   (1.244E+006 days)
    Half-Life from Model Lake : 3.257E+008  hours   (1.357E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       0.000248        5.88         1000       
   Water     15.8            900          1000       
   Soil      84.1            1.8e+003     1000       
   Sediment  0.136           8.1e+003     0          
     Persistence Time: 1.66e+003 hr

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