ChemSpider 2D Image | Methyl (3beta,16beta,17beta,20alpha)-17-hydroxy-9-methoxyyohimban-16-carboxylate | C22H28N2O4

Methyl (3β,16β,17β,20α)-17-hydroxy-9-methoxyyohimban-16-carboxylate

  • Molecular FormulaC22H28N2O4
  • Average mass384.469 Da
  • Monoisotopic mass384.204895 Da
  • ChemSpider ID65856

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3β,16β,17β,20α)-17-Hydroxy-9-méthoxyyohimban-16-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl (3β,16β,17β,20α)-17-hydroxy-9-methoxyyohimban-16-carboxylate [ACD/IUPAC Name]
Methyl-(3β,16β,17β,20α)-17-hydroxy-9-methoxyjohimban-16-carboxylat [German] [ACD/IUPAC Name]
Yohimban-16-carboxylic acid, 17-hydroxy-9-methoxy-, methyl ester, (3β,16β,17β,20α)- [ACD/Index Name]
(1S,2R,4aS,13bR,14aS)-methyl 2-hydroxy-9-methoxy-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydroindolo[2',3':3,4]pyrido[1,2-b]isoquinoline-1-carboxylate
1055-75-0 [RN]
methyl (1R,15S,18R,19S,20S)-18-hydroxy-8-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
Venenatine
Yohimban-16-carboxylic acid, 17-hydroxy-9-methoxy-, methyl ester, (3-β,16-β,17-β,20-α)-

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

NSC 339139 [DBID]
NSC339139 [DBID]
NSC683685 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 571.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.1±3.0 kJ/mol
    Flash Point: 299.3±30.1 °C
    Index of Refraction: 1.648
    Molar Refractivity: 105.8±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.12
    ACD/LogD (pH 5.5): 0.42
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.30
    ACD/LogD (pH 7.4): 2.13
    ACD/BCF (pH 7.4): 16.77
    ACD/KOC (pH 7.4): 168.57
    Polar Surface Area: 75 Å2
    Polarizability: 42.0±0.5 10-24cm3
    Surface Tension: 62.5±5.0 dyne/cm
    Molar Volume: 290.9±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-013  (Modified Grain method)
    Subcooled liquid VP: 3.06E-011 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):  523.4
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  126.97 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 :   1.72E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.155E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -16.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.343
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8787
   Biowin2 (Non-Linear Model)     :   0.9661
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2619  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3720  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2920
   Biowin6 (MITI Non-Linear Model):   0.0311
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7325
 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):  4.08E-009 Pa (3.06E-011 mm Hg)
  Log Koa (Koawin est  ): 18.343
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  735 
       Octanol/air (Koa) model:  5.41E+005 
   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 = 274.5375 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.051 Min
   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    :  1.048E+004
      Log Koc:  4.020 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.212E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.813  years  
  Kb Half-Life at pH 7:      18.126  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.987 (BCF = 9.705)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.675E+014  hours   (2.781E+013 days)
    Half-Life from Model Lake : 7.281E+015  hours   (3.034E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       6.64e-007       0.935        1000       
   Water     19.9            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  0.0982          8.1e+003     0          
     Persistence Time: 1.52e+003 hr

    Click to predict properties on the Chemicalize site


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