ChemSpider 2D Image | N-CBZ-1,2,3,6-tetrahydropyridine | C13H15NO2

N-CBZ-1,2,3,6-tetrahydropyridine

  • Molecular FormulaC13H15NO2
  • Average mass217.264 Da
  • Monoisotopic mass217.110275 Da
  • ChemSpider ID9633454

More details:

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

1(2H)-Pyridinecarboxylic acid, 3,6-dihydro-, phenylmethyl ester [ACD/Index Name]
3,6-Dihydro-1(2H)-pyridinecarboxylate de benzyle [French] [ACD/IUPAC Name]
66207-23-6 [RN]
benzyl 1,2,3,6-tetrahydropyridine-1-carboxylate
Benzyl 3,6-dihydro-1(2H)-pyridinecarboxylate [ACD/IUPAC Name]
Benzyl 3,6-dihydropyridine-1(2H)-carboxylate
benzyl 5,6-dihydropyridine-1(2H)-carboxylate
Benzyl-3,6-dihydro-1(2H)-pyridincarboxylat [German] [ACD/IUPAC Name]
N-Benzyloxycarbonyl-1,2,3,6-tetrahydropyridine
N-CBZ-1,2,3,6-tetrahydropyridine
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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: 334.6±41.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.8±3.0 kJ/mol
    Flash Point: 156.2±27.6 °C
    Index of Refraction: 1.566
    Molar Refractivity: 61.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.44
    ACD/LogD (pH 5.5): 2.73
    ACD/BCF (pH 5.5): 70.10
    ACD/KOC (pH 5.5): 729.05
    ACD/LogD (pH 7.4): 2.73
    ACD/BCF (pH 7.4): 70.10
    ACD/KOC (pH 7.4): 729.05
    Polar Surface Area: 30 Å2
    Polarizability: 24.4±0.5 10-24cm3
    Surface Tension: 46.6±3.0 dyne/cm
    Molar Volume: 189.1±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000231  (Modified Grain method)
    Subcooled liquid VP: 0.00088 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):  63.42
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  98.096 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.041E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -6.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.462
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8517
   Biowin2 (Non-Linear Model)     :   0.9389
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6943  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7328  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0792
   Biowin6 (MITI Non-Linear Model):   0.1106
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0627
 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):  0.117 Pa (0.00088 mm Hg)
  Log Koa (Koawin est  ): 9.462
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.56E-005 
       Octanol/air (Koa) model:  0.000711 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000923 
       Mackay model           :  0.00204 
       Octanol/air (Koa) model:  0.0538 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.1982 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.507 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): 0.00148 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3385
      Log Koc:  3.530 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.123E-011  L/mol-sec
  Kb Half-Life at pH 8: 1.034E+009  years  
  Kb Half-Life at pH 7: 1.034E+010  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.779 (BCF = 60.07)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.164E+004  hours   (2569 days)
    Half-Life from Model Lake : 6.726E+005  hours   (2.803E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               8.06  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  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       0.0306          0.944        1000       
   Water     16.9            900          1000       
   Soil      82.5            1.8e+003     1000       
   Sediment  0.634           8.1e+003     0          
     Persistence Time: 1.18e+003 hr

    Click to predict properties on the Chemicalize site


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