ChemSpider 2D Image | Methyl (2alpha)-ibogamine-18-carboxylate | C21H26N2O2

Methyl (2α)-ibogamine-18-carboxylate

  • Molecular FormulaC21H26N2O2
  • Average mass338.443 Da
  • Monoisotopic mass338.199432 Da
  • ChemSpider ID66179

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2α)-Ibogamine-18-carboxylate de méthyle [French] [ACD/IUPAC Name]
Ibogamine-18-carboxylic acid, methyl ester, (2α)- [ACD/Index Name]
Methyl (2α)-ibogamine-18-carboxylate [ACD/IUPAC Name]
Methyl-(2α)-ibogamin-18-carboxylat [German] [ACD/IUPAC Name]
(-)-Coronaridine
207-398-7 [EINECS]
4503-12-2 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL364613/

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

AIDS014839 [DBID]
AIDS-014839 [DBID]
C09139 [DBID]
NSC 127490 [DBID]
NSC127490 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 488.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.4±3.0 kJ/mol
Flash Point: 249.0±28.7 °C
Index of Refraction: 1.643
Molar Refractivity: 98.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.12
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 1.76
ACD/KOC (pH 5.5): 10.33
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 89.13
ACD/KOC (pH 7.4): 524.40
Polar Surface Area: 45 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 56.4±5.0 dyne/cm
Molar Volume: 271.0±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.6E-009  (Modified Grain method)
    Subcooled liquid VP: 3.22E-007 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):  59.44
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2149 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 :   7.93E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.196E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -10.489  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.109
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4261
   Biowin2 (Non-Linear Model)     :   0.2522
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0497  (months      )
   Biowin4 (Primary Survey Model) :   3.0784  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1754
   Biowin6 (MITI Non-Linear Model):   0.0207
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3995
 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):  4.29E-005 Pa (3.22E-007 mm Hg)
  Log Koa (Koawin est  ): 14.109
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0699 
       Octanol/air (Koa) model:  31.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.716 
       Mackay model           :  0.848 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 267.3926 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.801 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.782 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.636E+005
      Log Koc:  5.421 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.838E-004  L/mol-sec
  Kb Half-Life at pH 8:      77.391  years  
  Kb Half-Life at pH 7:     773.912  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.091 (BCF = 123.3)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  7.93E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.358E+009  hours   (5.659E+007 days)
    Half-Life from Model Lake : 1.482E+010  hours   (6.174E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       1.72e-005       0.96         1000       
   Water     9               1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  1.05            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

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