ChemSpider 2D Image | Rauwolscine | C21H26N2O3

Rauwolscine

  • Molecular FormulaC21H26N2O3
  • Average mass354.443 Da
  • Monoisotopic mass354.194336 Da
  • ChemSpider ID558737
  • defined stereocentres - 5 of 5 defined stereocentres


More details:



Featured data source



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

(16β,17α,20α)-17-Hydroxyyohimban-16-carboxylate de méthyle [French] [ACD/IUPAC Name]
?-Yohimbine
131-03-3 [RN]
17a-Hydroxy-20a-yohimban-16b-carboxylic Acid Methyl Ester
182509-57-5 [RN]
205-006-9 [EINECS]
20α-Yohimban-16β-carboxylic acid, 17α-hydroxy-, methyl ester (8CI)
a-Yohimbine
Corynanthidine
isoyohimbine
More...

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

AIDS196508 [DBID]
AIDS-196508 [DBID]
DivK1c_000414 [DBID]
KBio1_000414 [DBID]
KBio2_001938 [DBID]
KBio2_004506 [DBID]
KBio2_007074 [DBID]
KBio3_002721 [DBID]
KBioGR_000938 [DBID]
KBioSS_001938 [DBID]
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 543.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 86.4±3.0 kJ/mol
    Flash Point: 282.2±30.1 °C
    Index of Refraction: 1.661
    Molar Refractivity: 99.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.20
    ACD/LogD (pH 5.5): -0.03
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.27
    ACD/LogD (pH 7.4): 1.58
    ACD/BCF (pH 7.4): 4.97
    ACD/KOC (pH 7.4): 51.76
    Polar Surface Area: 66 Å2
    Polarizability: 39.4±0.5 10-24cm3
    Surface Tension: 63.3±5.0 dyne/cm
    Molar Volume: 269.1±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) =  2.11
        Log Kow (Exper. database match) =  2.54
           Exper. Ref:  Hansch,C et al. (1995)
        Log Kow (Exper. database match) =  2.73
           Exper. Ref:  Hansch,C et al. (1995)
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  501.95  (Adapted Stein & Brown method)
        Melting Pt (deg C):  213.51  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.5E-013  (Modified Grain method)
        MP  (exp database):  241 deg C
        Subcooled liquid VP: 1.63E-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):  276.5
           log Kow used: 2.73 (expkow database)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  248.75 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 :   2.90E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.265E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.73  (exp database)
      Log Kaw used:  -14.926  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.656
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7611
       Biowin2 (Non-Linear Model)     :   0.8216
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3864  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3382  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1939
       Biowin6 (MITI Non-Linear Model):   0.0220
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.9264
     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):  2.17E-008 Pa (1.63E-010 mm Hg)
      Log Koa (Koawin est  ): 17.656
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  138 
           Octanol/air (Koa) model:  1.11E+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 = 273.7079 E-12 cm3/molecule-sec
          Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    28.136 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    :  1.442E+004
          Log Koc:  4.159 
    
     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 = 1.402 (BCF = 25.24)
           log Kow used: 2.73 (expkow database)
    
     Volatilization from Water:
        Henry LC:  2.9E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.801E+013  hours   (1.584E+012 days)
        Half-Life from Model Lake : 4.147E+014  hours   (1.728E+013 days)
    
     Removal In Wastewater Treatment:
        Total removal:               3.95  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     3.84  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       3.77e-006       0.938        1000       
       Water     14.2            900          1000       
       Soil      85.6            1.8e+003     1000       
       Sediment  0.181           8.1e+003     0          
         Persistence Time: 1.72e+003 hr
    
    
    
    
                        

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