ChemSpider 2D Image | n-boc-3,4-dihydro-2h-pyridine | C10H17NO2

n-boc-3,4-dihydro-2h-pyridine

  • Molecular FormulaC10H17NO2
  • Average mass183.247 Da
  • Monoisotopic mass183.125931 Da
  • ChemSpider ID8640513

More details:

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

1(2H)-Pyridinecarboxylic acid, 3,4-dihydro-, 1,1-dimethylethyl ester [ACD/Index Name]
131667-57-7 [RN]
1-N-Boc-1,2,3,4-tetrahydropyridine
2-Methyl-2-propanyl 3,4-dihydro-1(2H)-pyridinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-3,4-dihydro-1(2H)-pyridincarboxylat [German] [ACD/IUPAC Name]
3,4-Dihydro-1(2H)-pyridinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
3,4-Dihydro-1(2H)-pyridinecarboxylic acid 1,1-dimethylethyl ester
MFCD00798175 [MDL number]
N-(tert-Butoxycarbonyl)-1,2,3,4-tetrahydropyridine
n-boc-3,4-dihydro-2h-pyridine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 253.7±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.1±3.0 kJ/mol
    Flash Point: 107.2±22.6 °C
    Index of Refraction: 1.485
    Molar Refractivity: 51.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.84
    ACD/LogD (pH 5.5): 2.40
    ACD/BCF (pH 5.5): 39.53
    ACD/KOC (pH 5.5): 483.88
    ACD/LogD (pH 7.4): 2.40
    ACD/BCF (pH 7.4): 39.53
    ACD/KOC (pH 7.4): 483.88
    Polar Surface Area: 30 Å2
    Polarizability: 20.2±0.5 10-24cm3
    Surface Tension: 36.2±3.0 dyne/cm
    Molar Volume: 178.0±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  230.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0534  (Modified Grain method)
    Subcooled liquid VP: 0.0725 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):  186.7
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1357.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.17E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.896E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -4.533  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.403
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5559
   Biowin2 (Non-Linear Model)     :   0.4238
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5354  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6235  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2639
   Biowin6 (MITI Non-Linear Model):   0.2457
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2439
 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):  9.67 Pa (0.0725 mm Hg)
  Log Koa (Koawin est  ): 7.403
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.1E-007 
       Octanol/air (Koa) model:  6.21E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.12E-005 
       Mackay model           :  2.48E-005 
       Octanol/air (Koa) model:  0.000496 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.2199 E-12 cm3/molecule-sec
      Half-Life =     0.222 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.662 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 1.8E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  342.5
      Log Koc:  2.535 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.431E-019  L/mol-sec
  Kb Half-Life at pH 8: 2.605E+016  years  
  Kb Half-Life at pH 7: 2.605E+017  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.513 (BCF = 32.55)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  7.17E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1107  hours   (46.12 days)
    Half-Life from Model Lake : 1.219E+004  hours   (507.8 days)

 Removal In Wastewater Treatment:
    Total removal:               4.76  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.195           4.36         1000       
   Water     20.1            900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  0.345           8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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