ChemSpider 2D Image | (2S,4R)-N-BOC-4-Hydroxypiperidine-2-carboxylic acid methyl ester | C12H21NO5

(2S,4R)-N-BOC-4-Hydroxypiperidine-2-carboxylic acid methyl ester

  • Molecular FormulaC12H21NO5
  • Average mass259.299 Da
  • Monoisotopic mass259.141968 Da
  • ChemSpider ID9474896

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,4R)-4-Hydroxy-1,2-pipéridinedicarboxylate de 2-méthyle et de 1-(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
(2S,4R)-N-BOC-4-Hydroxypiperidine-2-carboxylic acid methyl ester
1,2-Piperidinedicarboxylic acid, 4-hydroxy-, 1-(1,1-dimethylethyl) 2-methyl ester, (2S,4R)- [ACD/Index Name]
181269-87-4 [RN]
1-tert-butyl 2-methyl (2S,4R)-4-hydroxy-1,2-piperidinedicarboxylate
1-tert-butyl 2-methyl (2S,4R)-4-hydroxypiperidine-1,2-dicarboxylate
2-Methyl 1-(2-methyl-2-propanyl) (2S,4R)-4-hydroxy-1,2-piperidinedicarboxylate [ACD/IUPAC Name]
2-Methyl-1-(2-methyl-2-propanyl)-(2S,4R)-4-hydroxy-1,2-piperidindicarboxylat [German] [ACD/IUPAC Name]
MFCD02259709 [MDL number]
(2s,4r)-1-tert-butyl 2-methyl 4-hydroxypiperidine-1,2-dicarboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ZINC02579388 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 352.1±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 69.1±6.0 kJ/mol
    Flash Point: 166.8±27.9 °C
    Index of Refraction: 1.495
    Molar Refractivity: 64.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.44
    ACD/LogD (pH 5.5): 0.94
    ACD/BCF (pH 5.5): 3.03
    ACD/KOC (pH 5.5): 76.86
    ACD/LogD (pH 7.4): 0.94
    ACD/BCF (pH 7.4): 3.03
    ACD/KOC (pH 7.4): 76.86
    Polar Surface Area: 76 Å2
    Polarizability: 25.4±0.5 10-24cm3
    Surface Tension: 44.9±3.0 dyne/cm
    Molar Volume: 219.3±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) =  1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  318.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-005  (Modified Grain method)
    Subcooled liquid VP: 4.07E-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):  1063
       log Kow used: 1.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64784 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.00E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.355E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.52  (KowWin est)
  Log Kaw used:  -10.485  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.005
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8526
   Biowin2 (Non-Linear Model)     :   0.9783
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6675  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8722  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5554
   Biowin6 (MITI Non-Linear Model):   0.4592
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2070
 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):  0.00543 Pa (4.07E-005 mm Hg)
  Log Koa (Koawin est  ): 12.005
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000553 
       Octanol/air (Koa) model:  0.248 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0196 
       Mackay model           :  0.0424 
       Octanol/air (Koa) model:  0.952 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.8222 E-12 cm3/molecule-sec
      Half-Life =     0.347 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.164 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.031 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.849E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.877  years  
  Kb Half-Life at pH 7:     118.766  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.468 (BCF = 2.939)
       log Kow used: 1.52 (estimated)

 Volatilization from Water:
    Henry LC:  8E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.178E+009  hours   (4.91E+007 days)
    Half-Life from Model Lake : 1.286E+010  hours   (5.357E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       9.31e-006       8.33         1000       
   Water     32.5            900          1000       
   Soil      67.4            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.2e+003 hr

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