ChemSpider 2D Image | strictosamide | C26H30N2O8


  • Molecular FormulaC26H30N2O8
  • Average mass498.525 Da
  • Monoisotopic mass498.200226 Da
  • ChemSpider ID8521257
  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(15β,16α,17β)-16-ethenyl-21-oxo-19,20-didehydro-18-oxayohimban-17-yl β-D-glucopyranoside
(15β,16α,17β)-21-Oxo-16-vinyl-19,20-didehydro-18-oxajohimban-17-yl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
(15β,16α,17β)-21-Oxo-16-vinyl-19,20-didehydro-18-oxayohimban-17-yl β-D-glucopyranoside [ACD/IUPAC Name]
23141-25-5 [RN]
Oxayohimban-21-one, 19,20-didehydro-16-ethenyl-17-(β-D-glucopyranosyloxy)-, (15β,16α,17β)- [ACD/Index Name]
β-D-Glucopyranoside de (15β,16α,17β)-21-oxo-16-vinyl-19,20-didéhydro-18-oxayohimban-17-yle [French] [ACD/IUPAC Name]
[23141-25-5] [RN]
23141-27-7 [RN]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 816.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.1 mmHg at 25°C
    Enthalpy of Vaporization: 124.4±3.0 kJ/mol
    Flash Point: 447.4±34.3 °C
    Index of Refraction: 1.716
    Molar Refractivity: 128.0±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 5
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 2
    ACD/LogP: -0.55
    ACD/LogD (pH 5.5): 0.21
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 30.93
    ACD/LogD (pH 7.4): 0.21
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 30.93
    Polar Surface Area: 145 Å2
    Polarizability: 50.8±0.5 10-24cm3
    Surface Tension: 84.3±5.0 dyne/cm
    Molar Volume: 325.6±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) =  -0.09
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  750.90  (Adapted Stein & Brown method)
        Melting Pt (deg C):  329.80  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.82E-023  (Modified Grain method)
        Subcooled liquid VP: 5.13E-020 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):  42.63
           log Kow used: -0.09 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  3.72e+005 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Vinyl/Allyl Ethers
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.55E-027  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.801E-025 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.09  (KowWin est)
      Log Kaw used:  -24.982  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  24.892
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3679
       Biowin2 (Non-Linear Model)     :   0.0013
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5823  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7539  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1852
       Biowin6 (MITI Non-Linear Model):   0.0012
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.6354
     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):  6.84E-018 Pa (5.13E-020 mm Hg)
      Log Koa (Koawin est  ): 24.892
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  4.39E+011 
           Octanol/air (Koa) model:  1.91E+012 
       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 = 365.5343 E-12 cm3/molecule-sec
          Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    21.068 Min
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     6.887500 E-17 cm3/molecule-sec
          Half-Life =     0.166 Days (at 7E11 mol/cm3)
          Half-Life =      3.993 Hrs
       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    :  99.06
          Log Koc:  1.996 
     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 = 0.500 (BCF = 3.162)
           log Kow used: -0.09 (estimated)
     Volatilization from Water:
        Henry LC:  2.55E-027 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.127E+023  hours   (2.136E+022 days)
        Half-Life from Model Lake : 5.593E+024  hours   (2.33E+023 days)
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       1.7e-006        0.597        1000       
       Water     45.9            900          1000       
       Soil      54              1.8e+003     1000       
       Sediment  0.0888          8.1e+003     0          
         Persistence Time: 980 hr

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