ChemSpider 2D Image | epi-Ibogamine | C19H24N2

epi-Ibogamine

  • Molecular FormulaC19H24N2
  • Average mass280.407 Da
  • Monoisotopic mass280.193939 Da
  • ChemSpider ID10207460

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(4α)-Ibogamin [German] [ACD/IUPAC Name]
(4α)-Ibogamine [ACD/IUPAC Name]
(4α)-Ibogamine [French] [ACD/IUPAC Name]
epi-Ibogamine
Ibogamine, (4α)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 452.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.1±3.0 kJ/mol
Flash Point: 227.3±25.9 °C
Index of Refraction: 1.658
Molar Refractivity: 86.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.65
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 1.13
ACD/KOC (pH 5.5): 5.11
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 7.56
ACD/KOC (pH 7.4): 34.13
Polar Surface Area: 19 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 53.8±5.0 dyne/cm
Molar Volume: 235.8±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-007  (Modified Grain method)
    Subcooled liquid VP: 3.77E-006 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):  98.75
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1429 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.33E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.231E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -7.866  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.636
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5181
   Biowin2 (Non-Linear Model)     :   0.1149
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1750  (months      )
   Biowin4 (Primary Survey Model) :   3.0181  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0734
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2389
 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):  0.000503 Pa (3.77E-006 mm Hg)
  Log Koa (Koawin est  ): 11.636
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00597 
       Octanol/air (Koa) model:  0.106 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.177 
       Mackay model           :  0.323 
       Octanol/air (Koa) model:  0.895 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 270.1100 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.511 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.25 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.66E+005
      Log Koc:  5.753 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.200 (BCF = 158.3)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  3.33E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.944E+006  hours   (1.227E+005 days)
    Half-Life from Model Lake : 3.212E+007  hours   (1.338E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       0.00187         0.95         1000       
   Water     9.13            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  1.55            1.3e+004     0          
     Persistence Time: 2.74e+003 hr

Click to predict properties on the Chemicalize site


Advertisement