ChemSpider 2D Image | methyl 3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylate | C10H17NO3

methyl 3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylate

  • Molecular FormulaC10H17NO3
  • Average mass199.247 Da
  • Monoisotopic mass199.120850 Da
  • ChemSpider ID220696

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

3-Hydroxy-8-méthyl-8-azabicyclo[3.2.1]octane-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
8-azabicyclo[3.2.1]octane-2-carboxylic acid, 3-hydroxy-8-methyl-, methyl ester [ACD/Index Name]
Methyl-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-2-carboxylat [German] [ACD/IUPAC Name]
106293-60-1 [RN]
3-Hydroxy-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
6628-20-2 [RN]
7534-82-9 [RN]
ecgonine methyl ester
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL305331/
methyl 3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C12448 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1490 (estimated with error: 89) NIST Spectra mainlib_248195, replib_121406, replib_313019
    • Retention Index (Normal Alkane):

      1440 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 5 min at 80 C; 80-160 C at 25 deg/min; hold at 160 C for 1 min; 160-275 C at 4 deg/min; hold at 275 C for 5 min; CAS no: 7143091; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Moore, J.M.; Casale, J.F., Lesser alkaloids of cocaine-bearing plants. Part 1: Nicotinoyl-,2'-pyrroloyl and 2'- and 3'-furanoylecgonine methyl ester-isolation and mass spectral characterization of four new alkaloids of South American Erythroxylum coca Var. coca, J. Forensic Sci., 42(2), 1997, 246-255.) NIST Spectra nist ri
      1471.5 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 120 C; End T: 280 C; End time: 22 min; Start time: 1 min; CAS no: 7143091; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Manca, D.; Ferron, L.; Weber, J-P., A System for Toxicological Screening by Capillary Gas Chromatography with Use of Drug Retention Index Based on Nitrogen-Containing Reference Compounds, Clin. Chem., 35(4), 1989, 601-607.) NIST Spectra nist ri
      1496.3 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 100 C; End T: 280 C; End time: 5 min; CAS no: 7143091; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Amalfitano, G.; Bessard, J.; Vincent, F.; Eysseric, H.; Bessard, G., Gas chromatographic quantitation of dextropropoxyphene and norpropoxyphene in urine after solid-phase extraction, J. Anal. Toxicol., 20, 1996, 547-554.) NIST Spectra nist ri
      1483.6 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 12.5 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 110 C; End T: 290 C; End time: 6.5 min; Start time: 1 min; CAS no: 7143091; Active phase: Ultra-2; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Watts, V.W.; Simonick, T.F., A retention index library for commonly encountered drugs and metabolites using tri-n-alkylamines as reference compounds, nitrogen-phosphorus detectors, and dual capillary chromatography, J. Anal. Toxicol., 11, 1987, 210-214.) NIST Spectra nist ri
    • Retention Index (Linear):

      1516 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.75 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 160 C; End T: 280 C; End time: 12 min; CAS no: 7143091; Active phase: SPB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Linear RI; Authors: Christ, D.W.; Noomano, P.; Rosas, M.; Rhone, D., Retention indices by wide-bore capillary gas chromatography with nitrogen-phosphorus detection, J. Anal. Toxicol., 12, 1988, 84-88.) NIST Spectra nist ri
      1439 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 100 C; End T: 295 C; CAS no: 7143091; Active phase: SE-30; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Anderson, W.H.; Stafford, D.T., Applications of capillary gas chromatography in routine toxicological analyses, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 6, 1983, 247-254.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 305.8±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 63.3±6.0 kJ/mol
Flash Point: 138.7±26.5 °C
Index of Refraction: 1.519
Molar Refractivity: 51.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.23
ACD/LogD (pH 5.5): -2.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 50 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 168.6±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) =  -0.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  289.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.19E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000265 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):  7.968e+005
       log Kow used: -0.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.7256e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.695E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.29  (KowWin est)
  Log Kaw used:  -9.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.692
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7803
   Biowin2 (Non-Linear Model)     :   0.9591
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8042  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6307  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6492
   Biowin6 (MITI Non-Linear Model):   0.4049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2955
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0353 Pa (0.000265 mm Hg)
  Log Koa (Koawin est  ): 9.692
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.49E-005 
       Octanol/air (Koa) model:  0.00121 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00306 
       Mackay model           :  0.00675 
       Octanol/air (Koa) model:  0.0881 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.9651 E-12 cm3/molecule-sec
      Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.253 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0049 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.146E-006  L/mol-sec
  Kb Half-Life at pH 8:    6980.589  years  
  Kb Half-Life at pH 7: 6.981E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.55E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.241E+008  hours   (1.35E+007 days)
    Half-Life from Model Lake : 3.536E+009  hours   (1.473E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       6.01e-005       4.51         1000       
   Water     38.7            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 581 hr




                    

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