ChemSpider 2D Image | 7-(tert-Butoxycarbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid | C12H19NO4

7-(tert-Butoxycarbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

  • Molecular FormulaC12H19NO4
  • Average mass241.284 Da
  • Monoisotopic mass241.131409 Da
  • ChemSpider ID8167510

More details:

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

1221818-81-0 [RN]
7-(tert-Butoxycarbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
7-{[(2-Methyl-2-propanyl)oxy]carbonyl}-7-azabicyclo[2.2.1]heptan-2-carbonsäure [German] [ACD/IUPAC Name]
7-{[(2-Methyl-2-propanyl)oxy]carbonyl}-7-azabicyclo[2.2.1]heptane-2-carboxylic acid [ACD/IUPAC Name]
7-Azabicyclo[2.2.1]heptane-2,7-dicarboxylic acid, 7-(1,1-dimethylethyl) ester [ACD/Index Name]
Acide 7-{[(2-méthyl-2-propanyl)oxy]carbonyl}-7-azabicyclo[2.2.1]heptane-2-carboxylique [French] [ACD/IUPAC Name]
(1R,2R,4S)-7-(tert-Butoxycarbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
(1S,2S,4R)-7-(Tert-butoxycarbonyl)-7-azabicyclo[2.2.1]heptane-2-Carboxylic acid
249291-76-7 [RN]
2-Pentylcyclopentanone [ACD/IUPAC Name]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 371.0±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 67.9±6.0 kJ/mol
    Flash Point: 178.2±23.2 °C
    Index of Refraction: 1.527
    Molar Refractivity: 60.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.07
    ACD/LogD (pH 5.5): 0.68
    ACD/BCF (pH 5.5): 1.08
    ACD/KOC (pH 5.5): 18.65
    ACD/LogD (pH 7.4): -1.13
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 67 Å2
    Polarizability: 23.9±0.5 10-24cm3
    Surface Tension: 48.3±3.0 dyne/cm
    Molar Volume: 195.7±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) =  2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000203 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):  940.4
       log Kow used: 2.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3773.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.731E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.16  (KowWin est)
  Log Kaw used:  -10.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.247
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6010
   Biowin2 (Non-Linear Model)     :   0.3803
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7717  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9254  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2974
   Biowin6 (MITI Non-Linear Model):   0.1083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2082
 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):  0.0271 Pa (0.000203 mm Hg)
  Log Koa (Koawin est  ): 12.247
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000111 
       Octanol/air (Koa) model:  0.434 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00399 
       Mackay model           :  0.00879 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.8765 E-12 cm3/molecule-sec
      Half-Life =     0.413 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.960 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00639 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  55.32
      Log Koc:  1.743 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.178E-027  L/mol-sec
  Kb Half-Life at pH 8: 1.865E+025  years  
  Kb Half-Life at pH 7: 1.865E+026  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.16 (estimated)

 Volatilization from Water:
    Henry LC:  2E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.547E+008  hours   (1.895E+007 days)
    Half-Life from Model Lake : 4.961E+009  hours   (2.067E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.42  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.32  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       3.77e-005       9.92         1000       
   Water     21.2            360          1000       
   Soil      78.7            720          1000       
   Sediment  0.0902          3.24e+003    0          
     Persistence Time: 726 hr

    Click to predict properties on the Chemicalize site


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