ChemSpider 2D Image | N-Boc-DL-Pipecolic acid methyl ester | C12H21NO4

N-Boc-DL-Pipecolic acid methyl ester

  • Molecular FormulaC12H21NO4
  • Average mass243.299 Da
  • Monoisotopic mass243.147064 Da
  • ChemSpider ID9043774

More details:

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

1,2-Pipéridinedicarboxylate de 2-méthyle et de 1-(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
1,2-Piperidinedicarboxylic acid, 1-(1,1-dimethylethyl) 2-methyl ester [ACD/Index Name]
132910-79-3 [RN]
167423-93-0 [RN]
1-TERT-BUTYL 2-METHYL PIPERIDINE-1,2-DICARBOXYLATE
2-Methyl 1-(2-methyl-2-propanyl) 1,2-piperidinedicarboxylate [ACD/IUPAC Name]
2-Methyl-1-(2-methyl-2-propanyl)-1,2-piperidindicarboxylat [German] [ACD/IUPAC Name]
N-Boc-DL-Pipecolic acid methyl ester
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(3-nitrophenoxy)-tetrahydro-2H-pyran-3,4,5-triol
(R)-1-tert-butyl 2-methyl piperidine-1,2-dicarboxylate
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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: 1.1±0.1 g/cm3
    Boiling Point: 307.4±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 54.8±3.0 kJ/mol
    Flash Point: 139.7±25.9 °C
    Index of Refraction: 1.473
    Molar Refractivity: 62.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.59
    ACD/LogD (pH 5.5): 2.44
    ACD/BCF (pH 5.5): 42.04
    ACD/KOC (pH 5.5): 505.66
    ACD/LogD (pH 7.4): 2.44
    ACD/BCF (pH 7.4): 42.04
    ACD/KOC (pH 7.4): 505.66
    Polar Surface Area: 56 Å2
    Polarizability: 24.7±0.5 10-24cm3
    Surface Tension: 38.2±3.0 dyne/cm
    Molar Volume: 222.3±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  271.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00831  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  63.31
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2400.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.202E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -6.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.108
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7015
   Biowin2 (Non-Linear Model)     :   0.9488
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5429  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7659  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4492
   Biowin6 (MITI Non-Linear Model):   0.4158
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0852
 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):  1.14 Pa (0.00856 mm Hg)
  Log Koa (Koawin est  ): 9.108
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.63E-006 
       Octanol/air (Koa) model:  0.000315 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.49E-005 
       Mackay model           :  0.00021 
       Octanol/air (Koa) model:  0.0246 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.8227 E-12 cm3/molecule-sec
      Half-Life =     0.490 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.882 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000153 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  163.8
      Log Koc:  2.214 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.561E-003  L/mol-sec
  Kb Half-Life at pH 8:      14.070  years  
  Kb Half-Life at pH 7:     140.699  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.653 (BCF = 44.95)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.17E+004  hours   (1738 days)
    Half-Life from Model Lake : 4.551E+005  hours   (1.896E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               6.23  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.11  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       0.121           11.8         1000       
   Water     14.4            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  0.374           8.1e+003     0          
     Persistence Time: 1.5e+003 hr

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