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ChemSpider 2D Image | Methyl ecgonidine | C10H15NO2

Methyl ecgonidine

  • Molecular FormulaC10H15NO2
  • Average mass181.232 Da
  • Monoisotopic mass181.110275 Da
  • ChemSpider ID514875

More details:






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

2-Carbomethoxy-8-methyl-8-azabicyclo[3.2.1]oct-2-ene
8-Azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid, 8-methyl-, methyl ester [ACD/Index Name]
8-Méthyl-8-azabicyclo[3.2.1]oct-2-ène-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate [ACD/IUPAC Name]
Methyl ecgonidine
Methyl-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-carboxylat [German] [ACD/IUPAC Name]
(1S,E)-(-)-Camphorquinone 3-oxime
127379-24-2 [RN]
2-Carbomethoxy-8-methyl-8-azabicyclo[3.2.1]2-octene
2-Tropidinecarboxylic acid, methyl ester
More...
  • Gas Chromatography
    • Retention Index (Kovats):

      1313 (estimated with error: 89) NIST Spectra mainlib_367254, mainlib_379439, replib_124027, replib_292774
    • Retention Index (Normal Alkane):

      1337.2 (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: 127379242; 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

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

Density: 1.1±0.1 g/cm3
Boiling Point: 250.2±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.8±3.0 kJ/mol
Flash Point: 96.9±12.6 °C
Index of Refraction: 1.515
Molar Refractivity: 49.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.70
ACD/LogD (pH 5.5): -1.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.57
ACD/BCF (pH 7.4): 1.10
ACD/KOC (pH 7.4): 24.03
Polar Surface Area: 30 Å2
Polarizability: 19.5±0.5 10-24cm3
Surface Tension: 37.5±3.0 dyne/cm
Molar Volume: 162.9±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) =  1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  243.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  47.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0236  (Modified Grain method)
    Subcooled liquid VP: 0.0379 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):  5.63e+004
       log Kow used: 1.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42290 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.86E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.996E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.16  (KowWin est)
  Log Kaw used:  -5.802  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.962
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6302
   Biowin2 (Non-Linear Model)     :   0.9082
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6841  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5272  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5229
   Biowin6 (MITI Non-Linear Model):   0.3585
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5807
 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):  5.05 Pa (0.0379 mm Hg)
  Log Koa (Koawin est  ): 6.962
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.94E-007 
       Octanol/air (Koa) model:  2.25E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.14E-005 
       Mackay model           :  4.75E-005 
       Octanol/air (Koa) model:  0.00018 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.5269 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.770 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): 3.45E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  181.1
      Log Koc:  2.258 

 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 = 0.195 (BCF = 1.566)
       log Kow used: 1.16 (estimated)

 Volatilization from Water:
    Henry LC:  3.86E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.042E+004  hours   (850.9 days)
    Half-Life from Model Lake : 2.229E+005  hours   (9287 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.111           1.81         1000       
   Water     45.1            900          1000       
   Soil      54.7            1.8e+003     1000       
   Sediment  0.099           8.1e+003     0          
     Persistence Time: 693 hr




                    

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