ChemSpider 2D Image | (1beta,3alpha,5alpha,6alpha,8beta,9alpha,10alpha,13beta,14S)-Grayanotoxane-3,5,6,10,14,16-hexol | C20H34O6

(1β,3α,5α,6α,8β,9α,10α,13β,14S)-Grayanotoxane-3,5,6,10,14,16-hexol

  • Molecular FormulaC20H34O6
  • Average mass370.480 Da
  • Monoisotopic mass370.235535 Da
  • ChemSpider ID65846
  • defined stereocentres - 10 of 10 defined stereocentres


More details:






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

(1β,3α,5α,6α,8β,9α,10α,13β,14S)-Grayanotoxan-3,5,6,10,14,16-hexol [German] [ACD/IUPAC Name]
(1β,3α,5α,6α,8β,9α,10α,13β,14S)-Grayanotoxane-3,5,6,10,14,16-hexol [ACD/IUPAC Name]
(1β,3α,5α,6α,8β,9α,10α,13β,14S)-Grayanotoxane-3,5,6,10,14,16-hexol [French] [ACD/IUPAC Name]
Grayanotoxane-3,5,6,10,14,16-hexol, (1β,3α,5α,6α,8β,9α,10α,13β,14S)- [ACD/Index Name]
(1R,3S,4S,6R,8R,9S,10S,13S,14R,16S)-5,5,9,14-TETRAMETHYLTETRACYCLO[11.2.1.0–,–?.0?,?]HEXADECANE-3,4,6,9,14,16-HEXOL
7,9a-Methano-9aH-cyclopenta(b)heptalene-2,4,8,11,11a,12(1H)-hexol, dodecahydro-1,1,4,8-tetramethyl-, (2S,3as,4R,4ar,7R,8R,9as,11R,11aR,12R)-
Andromedol
Deacetylandromedotoxin
Deacylasebotoxin I
Grayanotoxane-3,5,6,10,14,16-hexol, (3-β,6-β,14R)-
More...

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

BRN 2059374 [DBID]
NSC 323778 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 552.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 95.8±6.0 kJ/mol
Flash Point: 250.9±24.7 °C
Index of Refraction: 1.620
Molar Refractivity: 95.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 6
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: -0.11
ACD/LogD (pH 5.5): 0.42
ACD/BCF (pH 5.5): 1.22
ACD/KOC (pH 5.5): 40.22
ACD/LogD (pH 7.4): 0.42
ACD/BCF (pH 7.4): 1.22
ACD/KOC (pH 7.4): 40.22
Polar Surface Area: 121 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 68.9±5.0 dyne/cm
Molar Volume: 272.3±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) =  -1.03
    Log Kow (Exper. database match) =  0.27
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.45E-014  (Modified Grain method)
    Subcooled liquid VP: 6.48E-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):  2735
       log Kow used: 0.27 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-012  atm-m3/mole
   Group Method:   1.20E-030  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.714E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.27  (exp database)
  Log Kaw used:  -10.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.497
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1277
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7997  (months      )
   Biowin4 (Primary Survey Model) :   2.9344  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6064
   Biowin6 (MITI Non-Linear Model):   0.0642
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1184
 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):  8.64E-010 Pa (6.48E-012 mm Hg)
  Log Koa (Koawin est  ): 10.497
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.47E+003 
       Octanol/air (Koa) model:  0.00771 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.381 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.3744 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.346 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    :  6608
      Log Koc:  3.820 

 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: 0.27 (expkow database)

 Volatilization from Water:
    Henry LC:  1.45E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.772E+008  hours   (3.238E+007 days)
    Half-Life from Model Lake : 8.479E+009  hours   (3.533E+008 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       0.139           2.69         1000       
   Water     53.6            1.44e+003    1000       
   Soil      46.2            2.88e+003    1000       
   Sediment  0.106           1.3e+004     0          
     Persistence Time: 783 hr




                    

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