ChemSpider 2D Image | (3beta,6beta,10alpha,14S)-Grayanotoxane-3,5,6,14,16-pentol | C20H34O5

(3β,6β,10α,14S)-Grayanotoxane-3,5,6,14,16-pentol

  • Molecular FormulaC20H34O5
  • Average mass354.481 Da
  • Monoisotopic mass354.240631 Da
  • ChemSpider ID188394

  • defined stereocentres - 8 of 10 defined stereocentres

More details:

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

(3β,6β,10α,14S)-Grayanotoxan-3,5,6,14,16-pentol [German] [ACD/IUPAC Name]
(3β,6β,10α,14S)-Grayanotoxane-3,5,6,14,16-pentol [ACD/IUPAC Name]
(3β,6β,10α,14S)-Grayanotoxane-3,5,6,14,16-pentol [French] [ACD/IUPAC Name]
Grayanotoxane-3,5,6,14,16-pentol, (3β,6β,10α,14S)- [ACD/Index Name]
10-Deoxygrayanotoxin III
38776-77-1 [RN]
7,9a-Methano-9aH-cyclopenta(b)heptalene-2,8,11,11a,12(1H)-pentol, dodecahydro-1,1,4,8-tetramethyl-, (2S,3as,4R,4ar,7R,8R,9as,11R,11aR,12R)-
Grayanotoxane-3,5,6,14,16-pentol, (3-β,6-β,14R)-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 516.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 90.7±6.0 kJ/mol
Flash Point: 233.5±24.7 °C
Index of Refraction: 1.599
Molar Refractivity: 94.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 0.91
ACD/LogD (pH 5.5): 1.13
ACD/BCF (pH 5.5): 4.28
ACD/KOC (pH 5.5): 98.61
ACD/LogD (pH 7.4): 1.13
ACD/BCF (pH 7.4): 4.28
ACD/KOC (pH 7.4): 98.61
Polar Surface Area: 101 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 61.0±5.0 dyne/cm
Molar Volume: 275.2±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) =  0.47
    Log Kow (Exper. database match) =  1.51
       Exper. Ref:  Hansch,C & Leo,A (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.61E-013  (Modified Grain method)
    Subcooled liquid VP: 5.48E-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):  298.8
       log Kow used: 1.51 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  71896 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.96E-011  atm-m3/mole
   Group Method:   1.17E-025  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.032E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (exp database)
  Log Kaw used:  -8.791  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3193
   Biowin2 (Non-Linear Model)     :   0.0038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0472  (months      )
   Biowin4 (Primary Survey Model) :   3.1109  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5988
   Biowin6 (MITI Non-Linear Model):   0.0603
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7447
 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):  7.31E-009 Pa (5.48E-011 mm Hg)
  Log Koa (Koawin est  ): 10.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  411 
       Octanol/air (Koa) model:  0.00491 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.282 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.3625 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.703 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    :  4394
      Log Koc:  3.643 

 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 = 0.463 (BCF = 2.902)
       log Kow used: 1.51 (expkow database)

 Volatilization from Water:
    Henry LC:  3.96E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.784E+007  hours   (1.16E+006 days)
    Half-Life from Model Lake : 3.037E+008  hours   (1.265E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.14            3.41         1000       
   Water     39.9            1.44e+003    1000       
   Soil      59.8            2.88e+003    1000       
   Sediment  0.103           1.3e+004     0          
     Persistence Time: 967 hr

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