ChemSpider 2D Image | Mitragynine | C23H30N2O4

Mitragynine

  • Molecular FormulaC23H30N2O4
  • Average mass398.495 Da
  • Monoisotopic mass398.220551 Da
  • ChemSpider ID2298865
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres


More details:



Featured data source



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

(16E,20b)-16,17-Didehydro-9,17-dimethoxycorynan-16-carboxylic Acid Methyl Ester
(16E,20β)-9,17-Diméthoxycoryn-16-én-16-carboxylate de méthyle [French] [ACD/IUPAC Name]
4098-40-2 [RN]
6202-22-8 [RN]
9-Methoxycorynantheidine
Corynan-16-carboxylic acid, 16,17-didehydro-9,17-dimethoxy-, methyl ester, (16E,20β)-
Indolo[2,3-a]quinolizine-2-acetic acid, 3-ethyl-1,2,3,4,6,7,12,12b-octahydro-8-methoxy-α-(methoxymethylene)-, methyl ester, (αE,2S,3S,12bS)- [ACD/Index Name]
Methyl (16E,20β)-9,17-dimethoxycoryn-16-en-16-carboxylate [ACD/IUPAC Name]
methyl (16E,20β)-9-methoxy-16-(methoxymethylidene)corynan-17-oate
Methyl-(16E,20β)-9,17-dimethoxycoryn-16-en-16-carboxylat [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C09226 [DBID]
Skf 12711 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 560.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.3±3.0 kJ/mol
Flash Point: 292.7±30.1 °C
Index of Refraction: 1.605
Molar Refractivity: 112.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 1.92
ACD/KOC (pH 5.5): 10.07
ACD/LogD (pH 7.4): 3.18
ACD/BCF (pH 7.4): 92.02
ACD/KOC (pH 7.4): 482.14
Polar Surface Area: 64 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 52.5±5.0 dyne/cm
Molar Volume: 326.5±5.0 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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.55E-009  (Modified Grain method)
    MP  (exp database):  104 deg C
    BP  (exp database):  235 @ 5 mm Hg deg C
    Subcooled liquid VP: 1.51E-008 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):  45.4
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.642 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.64E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.945E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -12.722  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.052
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3660
   Biowin2 (Non-Linear Model)     :   0.1982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0623  (months      )
   Biowin4 (Primary Survey Model) :   3.2126  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0827
   Biowin6 (MITI Non-Linear Model):   0.0093
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1681
 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):  2.01E-006 Pa (1.51E-008 mm Hg)
  Log Koa (Koawin est  ): 16.052
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49 
       Octanol/air (Koa) model:  2.77E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 301.3991 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.551 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.687500 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.836 Hrs
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.491E+004
      Log Koc:  4.543 

 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 = 1.866 (BCF = 73.51)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  4.64E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.519E+011  hours   (1.05E+010 days)
    Half-Life from Model Lake : 2.748E+012  hours   (1.145E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       1.23e-007       0.724        1000       
   Water     9.56            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.536           1.3e+004     0          
     Persistence Time: 2.79e+003 hr




                    

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