ChemSpider 2D Image | Methyl (4alpha,9beta,20S)-9,20-dihydroxy-10,16-didehydro-9,10-dihydroibogamine-18-carboxylate | C21H26N2O4

Methyl (4α,9β,20S)-9,20-dihydroxy-10,16-didehydro-9,10-dihydroibogamine-18-carboxylate

  • Molecular FormulaC21H26N2O4
  • Average mass370.442 Da
  • Monoisotopic mass370.189270 Da
  • ChemSpider ID138537

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(4α,9β,20S)-9,20-Dihydroxy-10,16-didéhydro-9,10-dihydroibogamine-18-carboxylate de méthyle [French] [ACD/IUPAC Name]
Ibogamine-18-carboxylic acid, 10,16-didehydro-9,10-dihydro-9,20-dihydroxy-, methyl ester, (4α,9β,20S)- [ACD/Index Name]
Ibogamine-18-carboxylic acid, 16,17-didehydro-9,17-dihydro-9,20-dihydroxy-, methyl ester, (4α,9β,20S)-
Methyl (4α,9β,20S)-9,20-dihydroxy-10,16-didehydro-9,10-dihydroibogamine-18-carboxylate [ACD/IUPAC Name]
Methyl-(4α,9β,20S)-9,20-dihydroxy-10,16-didehydro-9,10-dihydroibogamin-18-carboxylat [German] [ACD/IUPAC Name]
80151-98-0 [RN]
Heyneanine hydroxyindolenine
Heyneaninehydroxyindolenine

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

Density: 1.5±0.1 g/cm3
Boiling Point: 524.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 84.1±3.0 kJ/mol
Flash Point: 271.1±30.1 °C
Index of Refraction: 1.712
Molar Refractivity: 98.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.86
ACD/LogD (pH 5.5): 0.51
ACD/BCF (pH 5.5): 1.09
ACD/KOC (pH 5.5): 26.54
ACD/LogD (pH 7.4): 1.01
ACD/BCF (pH 7.4): 3.45
ACD/KOC (pH 7.4): 83.80
Polar Surface Area: 82 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 59.3±7.0 dyne/cm
Molar Volume: 250.8±7.0 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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.31E-012  (Modified Grain method)
    Subcooled liquid VP: 2.54E-010 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):  1670
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6235.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.661E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -13.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.076
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3310
   Biowin2 (Non-Linear Model)     :   0.0616
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0017  (months      )
   Biowin4 (Primary Survey Model) :   3.0768  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2843
   Biowin6 (MITI Non-Linear Model):   0.0280
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7910
 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):  3.39E-008 Pa (2.54E-010 mm Hg)
  Log Koa (Koawin est  ): 15.076
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  88.6 
       Octanol/air (Koa) model:  292 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.8045 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.550 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  588.5
      Log Koc:  2.770 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.039E-007  L/mol-sec
  Kb Half-Life at pH 8: 2.114E+005  years  
  Kb Half-Life at pH 7: 2.114E+006  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.040 (BCF = 0.9122)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.094E+012  hours   (4.559E+010 days)
    Half-Life from Model Lake : 1.194E+013  hours   (4.973E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       4.04e-005       3.1          1000       
   Water     30              1.44e+003    1000       
   Soil      69.9            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.63e+003 hr

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