ChemSpider 2D Image | Methyl 1-Boc-1,2,3,6-tetrahydropyridine-4-carboxylate | C12H19NO4

Methyl 1-Boc-1,2,3,6-tetrahydropyridine-4-carboxylate

  • Molecular FormulaC12H19NO4
  • Average mass241.284 Da
  • Monoisotopic mass241.131409 Da
  • ChemSpider ID9981447

More details:






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

1,4(2H)-Pyridinedicarboxylic acid, 3,6-dihydro-, 1-(1,1-dimethylethyl) 4-methyl ester [ACD/Index Name]
184368-74-9 [RN]
3,6-Dihydro-1,4(2H)-pyridinedicarboxylate de 4-méthyle et de 1-(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
4-Methyl 1-(2-methyl-2-propanyl) 3,6-dihydro-1,4(2H)-pyridinedicarboxylate [ACD/IUPAC Name]
4-Methyl-1-(2-methyl-2-propanyl)-3,6-dihydro-1,4(2H)-pyridindicarboxylat [German] [ACD/IUPAC Name]
Methyl 1-Boc-1,2,3,6-tetrahydropyridine-4-carboxylate
[184368-74-9] [RN]
1-(tert-butyl) 4-methyl 3,6-dihydropyridine-1,4(2H)-dicarboxylate
1,4(2H)-PYRIDINEDICARBOXYLIC ACID, 3,6-DIHYDRO-, 1-(1,1-DIMETHYLETHYL)4-METHYL ESTER
1,4-dicarboxylate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.1±0.1 g/cm3
    Boiling Point: 315.1±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.6±3.0 kJ/mol
    Flash Point: 144.4±27.9 °C
    Index of Refraction: 1.492
    Molar Refractivity: 62.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.97
    ACD/LogD (pH 5.5): 2.39
    ACD/BCF (pH 5.5): 38.40
    ACD/KOC (pH 5.5): 473.86
    ACD/LogD (pH 7.4): 2.39
    ACD/BCF (pH 7.4): 38.40
    ACD/KOC (pH 7.4): 473.86
    Polar Surface Area: 56 Å2
    Polarizability: 24.6±0.5 10-24cm3
    Surface Tension: 40.4±3.0 dyne/cm
    Molar Volume: 213.6±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) =  2.47
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  277.34  (Adapted Stein & Brown method)
        Melting Pt (deg C):  27.12  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.00617  (Modified Grain method)
        Subcooled liquid VP: 0.00645 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):  205.3
           log Kow used: 2.47 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  3212.2 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.07E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.542E-006 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.47  (KowWin est)
      Log Kaw used:  -7.605  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.075
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7025
       Biowin2 (Non-Linear Model)     :   0.9502
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5473  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7688  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4292
       Biowin6 (MITI Non-Linear Model):   0.4109
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.0781
     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):  0.86 Pa (0.00645 mm Hg)
      Log Koa (Koawin est  ): 10.075
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.49E-006 
           Octanol/air (Koa) model:  0.00292 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000126 
           Mackay model           :  0.000279 
           Octanol/air (Koa) model:  0.189 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  50.6044 E-12 cm3/molecule-sec
          Half-Life =     0.211 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.536 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
          Half-Life =     0.155 Days (at 7E11 mol/cm3)
          Half-Life =      3.720 Hrs
       Fraction sorbed to airborne particulates (phi): 0.000202 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  160.5
          Log Koc:  2.205 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
      Kb Half-Life at pH 8:      10.614  years  
      Kb Half-Life at pH 7:     106.143  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.202 (BCF = 15.92)
           log Kow used: 2.47 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.07E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.498E+006  hours   (6.243E+004 days)
        Half-Life from Model Lake : 1.635E+007  hours   (6.81E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:               3.01  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.91  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       0.00483         2.15         1000       
       Water     16.7            900          1000       
       Soil      83.2            1.8e+003     1000       
       Sediment  0.129           8.1e+003     0          
         Persistence Time: 1.58e+003 hr
    
    
    
    
                        

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