ChemSpider 2D Image | 1-Boc-3-methylpipecolinic acid | C12H21NO4

1-Boc-3-methylpipecolinic acid

  • Molecular FormulaC12H21NO4
  • Average mass243.299 Da
  • Monoisotopic mass243.147064 Da
  • ChemSpider ID13308987

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

1-(tert-butoxycarbonyl)-3-methylpiperidine-3-carboxylic acid
1,3-Piperidinedicarboxylic acid, 3-methyl-, 1-(1,1-dimethylethyl) ester [ACD/Index Name]
1-[(tert-butoxy)carbonyl]-3-methylpiperidine-3-carboxylic acid
1-Boc-3-methylpipecolinic acid
3-Methyl-1-{[(2-methyl-2-propanyl)oxy]carbonyl}-3-piperidincarbonsäure [German] [ACD/IUPAC Name]
3-Methyl-1-{[(2-methyl-2-propanyl)oxy]carbonyl}-3-piperidinecarboxylic acid [ACD/IUPAC Name]
534602-47-6 [RN]
Acide 3-méthyl-1-{[(2-méthyl-2-propanyl)oxy]carbonyl}-3-pipéridinecarboxylique [French] [ACD/IUPAC Name]
[534602-47-6] [RN]
1-​(tert-​butoxycarbonyl)​-​3-​methylpiperidine-​3-​carboxylic acid
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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: 354.3±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 65.8±6.0 kJ/mol
    Flash Point: 168.1±25.9 °C
    Index of Refraction: 1.489
    Molar Refractivity: 62.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.63
    ACD/LogD (pH 5.5): 0.79
    ACD/BCF (pH 5.5): 1.34
    ACD/KOC (pH 5.5): 22.13
    ACD/LogD (pH 7.4): -1.01
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 67 Å2
    Polarizability: 24.6±0.5 10-24cm3
    Surface Tension: 41.8±3.0 dyne/cm
    Molar Volume: 215.4±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000235 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):  302.5
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8638.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.55E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.847E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -9.730  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.450
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4161
   Biowin2 (Non-Linear Model)     :   0.0962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5552  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7690  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3418
   Biowin6 (MITI Non-Linear Model):   0.2455
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4439
 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):  0.0313 Pa (0.000235 mm Hg)
  Log Koa (Koawin est  ): 12.450
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.57E-005 
       Octanol/air (Koa) model:  0.692 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00345 
       Mackay model           :  0.0076 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.9475 E-12 cm3/molecule-sec
      Half-Life =     0.447 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.360 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00552 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  45.81
      Log Koc:  1.661 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.522E-017  L/mol-sec
  Kb Half-Life at pH 8: 8.709E+014  years  
  Kb Half-Life at pH 7: 8.709E+015  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.007E+008  hours   (8.363E+006 days)
    Half-Life from Model Lake :  2.19E+009  hours   (9.123E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       3.63e-005       10.7         1000       
   Water     14.3            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  0.179           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

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