ChemSpider 2D Image | tert-Butyl 2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate | C11H17NO2

tert-Butyl 2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate

  • Molecular FormulaC11H17NO2
  • Average mass195.258 Da
  • Monoisotopic mass195.125931 Da
  • ChemSpider ID10186147

More details:






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

2-Azabicyclo[2.2.1]hept-5-ène-2-carboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-2-azabicyclo[2.2.1]hept-5-en-2-carboxylat [German] [ACD/IUPAC Name]
tert-Butyl 2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
[188345-71-3]
188345-71-3 [RN]
'188345-71-3
2-(tert-Butoxycarbonyl)-2-azabicyclo[2.2.1]hept-5-ene
2-Aza-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid tert-butyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
CCRIS 6892 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-10132]
    • Safety:

      20/21/22 Novochemy [NC-10132]
      20/21/36/37/39 Novochemy [NC-10132]
      22-41-43 Alfa Aesar H63698
      24-26-37/39 Alfa Aesar H63698
      26-37-60 Alfa Aesar H63698
      36/37/38 Alfa Aesar H63698
      Danger Alfa Aesar H63698
      GHS07; GHS09 Novochemy [NC-10132]
      H318-H302-H317 Alfa Aesar H63698
      H332; H403 Novochemy [NC-10132]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-10132]
      P261-P280-P305+P351+P338-P310-P301+P312-P501a Alfa Aesar H63698
      Warning Novochemy [NC-10132]
      Xn Novochemy [NC-10132]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 259.6±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.7±3.0 kJ/mol
Flash Point: 110.8±24.3 °C
Index of Refraction: 1.520
Molar Refractivity: 53.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.68
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 30.85
ACD/KOC (pH 5.5): 405.13
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 30.85
ACD/KOC (pH 7.4): 405.13
Polar Surface Area: 30 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 39.5±3.0 dyne/cm
Molar Volume: 176.8±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  243.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0229  (Modified Grain method)
    Subcooled liquid VP: 0.0381 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):  202.1
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  271.77 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.911E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -5.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.774
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5502
   Biowin2 (Non-Linear Model)     :   0.3828
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5088  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6062  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2333
   Biowin6 (MITI Non-Linear Model):   0.1230
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0450
 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):  5.08 Pa (0.0381 mm Hg)
  Log Koa (Koawin est  ): 7.774
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.91E-007 
       Octanol/air (Koa) model:  1.46E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.13E-005 
       Mackay model           :  4.72E-005 
       Octanol/air (Koa) model:  0.00117 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.2276 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.729 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): 3.43E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  606.2
      Log Koc:  2.783 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.964E-020  L/mol-sec
  Kb Half-Life at pH 8: 1.118E+018  years  
  Kb Half-Life at pH 7: 1.118E+019  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.428 (BCF = 26.76)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3453  hours   (143.9 days)
    Half-Life from Model Lake : 3.779E+004  hours   (1575 days)

 Removal In Wastewater Treatment:
    Total removal:               4.11  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0473          0.984        1000       
   Water     20.9            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  0.284           8.1e+003     0          
     Persistence Time: 989 hr




                    

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