ChemSpider 2D Image | G-II | C20H32O5

G-II

  • Molecular FormulaC20H32O5
  • Average mass352.465 Da
  • Monoisotopic mass352.224976 Da
  • ChemSpider ID16736138
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

(3β,6β,14R)-Grayanotox-10-en-3,5,6,14,16-pentol [German] [ACD/IUPAC Name]
(3β,6β,14R)-Grayanotox-10-ene-3,5,6,14,16-pentol [ACD/IUPAC Name]
(3β,6β,14R)-Grayanotox-10-ène-3,5,6,14,16-pentol [French] [ACD/IUPAC Name]
4678-44-8 [RN]
7,9a-Methano-9aH-cyclopenta(b)heptalene-2,8,11,11a,12(1H)-pentol, dodecahydro-1,1,8-trimethyl-4-methylene-, (2S,3as,4as,7R,8R,9as,11R,11aR,12R)-
8W0JHP62TU
Deacetylanhydroandromedotoxin
G-II
Grayanotox-10-ene-3,5,6,14,16-pentol, (3β,6β,14R)- [ACD/Index Name]
grayanotoxin II
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 522.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.6±6.0 kJ/mol
Flash Point: 237.9±24.7 °C
Index of Refraction: 1.611
Molar Refractivity: 93.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 0.74
ACD/LogD (pH 5.5): 0.93
ACD/BCF (pH 5.5): 3.02
ACD/KOC (pH 5.5): 76.72
ACD/LogD (pH 7.4): 0.93
ACD/BCF (pH 7.4): 3.02
ACD/KOC (pH 7.4): 76.72
Polar Surface Area: 101 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 61.9±5.0 dyne/cm
Molar Volume: 269.7±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) =  0.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.34E-013  (Modified Grain method)
    Subcooled liquid VP: 5.29E-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):  2412
       log Kow used: 0.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72533 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.48E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.219E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.46  (KowWin est)
  Log Kaw used:  -8.847  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.307
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3202
   Biowin2 (Non-Linear Model)     :   0.0039
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0517  (months      )
   Biowin4 (Primary Survey Model) :   3.1138  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6043
   Biowin6 (MITI Non-Linear Model):   0.0745
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8517
 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):  7.05E-009 Pa (5.29E-011 mm Hg)
  Log Koa (Koawin est  ): 9.307
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  425 
       Octanol/air (Koa) model:  0.000498 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.0383 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.6504 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.055 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 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    :  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 = 0.500 (BCF = 3.162)
       log Kow used: 0.46 (estimated)

 Volatilization from Water:
    Henry LC:  3.48E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.159E+007  hours   (1.316E+006 days)
    Half-Life from Model Lake : 3.446E+008  hours   (1.436E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.108           1.93         1000       
   Water     53.3            1.44e+003    1000       
   Soil      46.4            2.88e+003    1000       
   Sediment  0.107           1.3e+004     0          
     Persistence Time: 769 hr




                    

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