ChemSpider 2D Image | ARECOLINE | C8H13NO2

ARECOLINE

  • Molecular FormulaC8H13NO2
  • Average mass155.194 Da
  • Monoisotopic mass155.094635 Da
  • ChemSpider ID13872064

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Featured data source



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

1-Méthyl-1,2,5,6-tétrahydro-3-pyridinecarboxylate de méthyle [French] [ACD/IUPAC Name]
200-565-5 [EINECS]
3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-1-methyl-, methyl ester [ACD/Index Name]
4ALN5933BH
63-75-2 [RN]
Arecaidine methyl ester
ARECOLINE [Wiki]
Methyl 1-methyl-1,2,5,6-tetrahydro-3-pyridinecarboxylate [ACD/IUPAC Name]
Methyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate
Methyl N-methyltetrahydronicotinate
More...

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

AIDS002686 [DBID]
AIDS-002686 [DBID]
BRN 0123045 [DBID]
C10129 [DBID]
CCRIS 7688 [DBID]
DivK1c_000810 [DBID]
KBio1_000810 [DBID]
KBio2_000435 [DBID]
KBio2_003003 [DBID]
KBio2_005571 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A tetrahydropyridine that is 1,2,5,6-tetrahydropyridine with a methyl group at position 1, and a methoxycarbonyl group at position 3. An alkaloid found in the areca nut, it acts as an agonist of musca rinic acetylcholine. ChEBI CHEBI:2814
  • Gas Chromatography
    • Retention Index (Kovats):

      1171 (estimated with error: 89) NIST Spectra mainlib_233747, replib_230630, replib_42428, replib_364831
    • Retention Index (Linear):

      1195 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 120 C; End T: 280 C; End time: 5 min; CAS no: 63752; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Perrigo, B.J.; Peel, H.W.; Ballantyne, D.J., Use of Dual-Column Fused-Silica Capillary Gas Chromatography in Combination with Detector Response Factors for Analytical Toxicology., J. Chromatogr., 341, 1985, 81-88.) 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: 209.0±28.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.5±3.0 kJ/mol
Flash Point: 81.1±14.9 °C
Index of Refraction: 1.484
Molar Refractivity: 41.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.28
ACD/LogD (pH 5.5): -1.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 17.15
Polar Surface Area: 30 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 35.2±3.0 dyne/cm
Molar Volume: 146.4±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) =  0.78
    Log Kow (Exper. database match) =  0.35
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  209.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.23  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  209 deg C
    VP  (exp database):  7.91E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.683e+005
       log Kow used: 0.35 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (25 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1297e+005 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.96E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.275E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.35  (exp database)
  Log Kaw used:  -5.693  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.043
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6426
   Biowin2 (Non-Linear Model)     :   0.9347
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7416  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5648  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5755
   Biowin6 (MITI Non-Linear Model):   0.6056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6596
 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):  10.5 Pa (0.0791 mm Hg)
  Log Koa (Koawin est  ): 6.043
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.84E-007 
       Octanol/air (Koa) model:  2.71E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.03E-005 
       Mackay model           :  2.28E-005 
       Octanol/air (Koa) model:  2.17E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.4164 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.084 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): 1.65E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  53.25
      Log Koc:  1.726 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.35 (expkow database)

 Volatilization from Water:
    Henry LC:  4.96E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.471E+004  hours   (612.8 days)
    Half-Life from Model Lake : 1.605E+005  hours   (6689 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       0.103           1.37         1000       
   Water     52              900          1000       
   Soil      47.8            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 612 hr




                    

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