ChemSpider 2D Image | Methyl reserpate | C23H30N2O5

Methyl reserpate

  • Molecular FormulaC23H30N2O5
  • Average mass414.495 Da
  • Monoisotopic mass414.215485 Da
  • ChemSpider ID66215

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3β,16β,17α,18β,20α)-18-Hydroxy-11,17-diméthoxyyohimban-16-carboxylate de méthyle [French] [ACD/IUPAC Name]
220-792-3 [EINECS]
2901-66-8 [RN]
3β,20α-Yohimban-16β-carboxylic acid, 18β-hydroxy-11,17α-dimethoxy-, methyl ester
3β,20α-Yohimban-16β-carboxylic acid, 18β-hydroxy-11,17α-dimethoxy-, methyl ester (8CI)
Methyl (3β,16β,17α,18β,20α)-18-hydroxy-11,17-dimethoxyyohimban-16-carboxylate [ACD/IUPAC Name]
Methyl 18β-hydroxy-11,17α-dimethoxy-3β,20α-yohimban-16β-carboxylate
Methyl reserpate
Methyl-(3β,16β,17α,18β,20α)-18-hydroxy-11,17-dimethoxyjohimban-16-carboxylat [German] [ACD/IUPAC Name]
Reserpate de methyle [French]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

TIB2VC9239 [DBID]
NSC 81464 [DBID]
UNII:TIB2VC9239 [DBID]
UNII-TIB2VC9239 [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: 587.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 92.3±3.0 kJ/mol
    Flash Point: 309.3±30.1 °C
    Index of Refraction: 1.634
    Molar Refractivity: 112.2±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.61
    ACD/LogD (pH 5.5): 0.34
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.82
    ACD/LogD (pH 7.4): 2.01
    ACD/BCF (pH 7.4): 15.35
    ACD/KOC (pH 7.4): 180.41
    Polar Surface Area: 84 Å2
    Polarizability: 44.5±0.5 10-24cm3
    Surface Tension: 60.9±5.0 dyne/cm
    Molar Volume: 313.6±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) =  1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.04E-014  (Modified Grain method)
    Subcooled liquid VP: 7.22E-012 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):  1776
       log Kow used: 1.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  779.81 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 :   2.01E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.241E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.35  (KowWin est)
  Log Kaw used:  -18.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.435
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5171
   Biowin2 (Non-Linear Model)     :   0.3759
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1869  (months      )
   Biowin4 (Primary Survey Model) :   3.3190  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1973
   Biowin6 (MITI Non-Linear Model):   0.0085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9099
 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):  9.63E-010 Pa (7.22E-012 mm Hg)
  Log Koa (Koawin est  ): 19.435
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.12E+003 
       Octanol/air (Koa) model:  6.68E+006 
   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 = 291.8577 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.387 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    :  1784
      Log Koc:  3.251 

 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 = 0.341 (BCF = 2.193)
       log Kow used: 1.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.93E+016  hours   (2.471E+015 days)
    Half-Life from Model Lake :  6.47E+017  hours   (2.696E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       3.7e-008        0.88         1000       
   Water     37.7            1.44e+003    1000       
   Soil      62.2            2.88e+003    1000       
   Sediment  0.0899          1.3e+004     0          
     Persistence Time: 1.41e+003 hr

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