ChemSpider 2D Image | N-Boc-3-hydroxy-1,2,3,6-tetrahydropyridine | C10H17NO3

N-Boc-3-hydroxy-1,2,3,6-tetrahydropyridine

  • Molecular FormulaC10H17NO3
  • Average mass199.247 Da
  • Monoisotopic mass199.120850 Da
  • ChemSpider ID16498309

More details:

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

1(2H)-Pyridinecarboxylic acid, 3,6-dihydro-3-hydroxy-, 1,1-dimethylethyl ester [ACD/Index Name]
224779-27-5 [RN]
2-Methyl-2-propanyl 3-hydroxy-3,6-dihydro-1(2H)-pyridinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-3-hydroxy-3,6-dihydro-1(2H)-pyridincarboxylat [German] [ACD/IUPAC Name]
3-Hydroxy-3,6-dihydro-1(2H)-pyridinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
3-Hydroxy-3,6-dihydro-2H-pyridine-1 -carboxylic acid tert-butyl ester
3-Hydroxy-3,6-dihydro-2H-pyridine-1; -carboxylic acid tert-butyl ester
N-Boc-3-hydroxy-1,2,3,6-tetrahydropyridine
tert-Butyl 3-hydroxy-3,6-dihydropyridine-1(2H)-carboxylate
[224779-27-5] [RN]
More...

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

  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar H52577
      36/37/38 Alfa Aesar H52577
      H315-H319-H335 Alfa Aesar H52577
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H52577
      Warning Alfa Aesar H52577
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H52577

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

Density: 1.1±0.1 g/cm3
Boiling Point: 295.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 62.1±6.0 kJ/mol
Flash Point: 132.8±27.3 °C
Index of Refraction: 1.513
Molar Refractivity: 52.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.39
ACD/LogD (pH 5.5): 0.90
ACD/BCF (pH 5.5): 2.83
ACD/KOC (pH 5.5): 73.25
ACD/LogD (pH 7.4): 0.90
ACD/BCF (pH 7.4): 2.83
ACD/KOC (pH 7.4): 73.25
Polar Surface Area: 50 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 175.0±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) =  1.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000133  (Modified Grain method)
    Subcooled liquid VP: 0.00038 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):  3196
       log Kow used: 1.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37388 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.091E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.34  (KowWin est)
  Log Kaw used:  -9.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.558
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7070
   Biowin2 (Non-Linear Model)     :   0.6418
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6600  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7299  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3702
   Biowin6 (MITI Non-Linear Model):   0.2798
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0483
 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):  0.0507 Pa (0.00038 mm Hg)
  Log Koa (Koawin est  ): 10.558
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.92E-005 
       Octanol/air (Koa) model:  0.00887 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00213 
       Mackay model           :  0.00471 
       Octanol/air (Koa) model:  0.415 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.7147 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.533 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00342 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.78
      Log Koc:  1.225 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.857E-012  L/mol-sec
  Kb Half-Life at pH 8: 1.183E+010  years  
  Kb Half-Life at pH 7: 1.183E+011  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.328 (BCF = 2.128)
       log Kow used: 1.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.584E+007  hours   (2.327E+006 days)
    Half-Life from Model Lake : 6.092E+008  hours   (2.538E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.000178        0.949        1000       
   Water     35.8            900          1000       
   Soil      64.1            1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.13e+003 hr

Click to predict properties on the Chemicalize site


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