ChemSpider 2D Image | (3R,9S,11S,12R,13R,17R,19S)-5,8,8,12,17-Pentamethyl-4,6-dioxapentacyclo[14.2.1.0~1,13~.0~3,7~.0~7,11~]nonadecane-9,12,17,19-tetrol | C22H36O6

(3R,9S,11S,12R,13R,17R,19S)-5,8,8,12,17-Pentamethyl-4,6-dioxapentacyclo[14.2.1.01,13.03,7.07,11]nonadecane-9,12,17,19-tetrol

  • Molecular FormulaC22H36O6
  • Average mass396.518 Da
  • Monoisotopic mass396.251190 Da
  • ChemSpider ID2305393

  • defined stereocentres - 7 of 11 defined stereocentres

More details:

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

(3R,9S,11S,12R,13R,17R,19S)-5,8,8,12,17-Pentamethyl-4,6-dioxapentacyclo[14.2.1.01,13.03,7.07,11]nonadecan-9,12,17,19-tetrol [German] [ACD/IUPAC Name]
(3R,9S,11S,12R,13R,17R,19S)-5,8,8,12,17-Pentamethyl-4,6-dioxapentacyclo[14.2.1.01,13.03,7.07,11]nonadecane-9,12,17,19-tetrol [ACD/IUPAC Name]
(3R,9S,11S,12R,13R,17R,19S)-5,8,8,12,17-Pentaméthyl-4,6-dioxapentacyclo[14.2.1.01,13.03,7.07,11]nonadécane-9,12,17,19-tétrol [French] [ACD/IUPAC Name]
4H-10,12a-Methanocyclopenta[3,4]heptaleno[2,3-d]-1,3-dioxole-5,7,11,14-tetrol, dodecahydro-2,4,4,7,11-pentamethyl-, (5S,6aS,7R,7aR,11R,13aR,14S)- [ACD/Index Name]
5,6-Ethylidene-grayanotoxin III
59236-85-0 [RN]
Grayanotoxane-3,5,6,10,14,16-hexol, cyclic 5,6-(ethylidene acetal), (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: 570.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.2±6.0 kJ/mol
Flash Point: 298.6±30.1 °C
Index of Refraction: 1.595
Molar Refractivity: 103.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.94
ACD/LogD (pH 5.5): 0.95
ACD/BCF (pH 5.5): 3.12
ACD/KOC (pH 5.5): 78.53
ACD/LogD (pH 7.4): 0.95
ACD/BCF (pH 7.4): 3.12
ACD/KOC (pH 7.4): 78.53
Polar Surface Area: 99 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 58.3±5.0 dyne/cm
Molar Volume: 303.9±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) =  1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.03E-013  (Modified Grain method)
    Subcooled liquid VP: 2.81E-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):  218.8
       log Kow used: 1.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16186 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.28E-013  atm-m3/mole
   Group Method:   1.23E-025  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.225E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (KowWin est)
  Log Kaw used:  -10.873  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.243
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7381
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5649  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7479  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3836
   Biowin6 (MITI Non-Linear Model):   0.0085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8058
 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):  3.75E-009 Pa (2.81E-011 mm Hg)
  Log Koa (Koawin est  ): 12.243
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  801 
       Octanol/air (Koa) model:  0.43 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.9335 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.297 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    :  73.25
      Log Koc:  1.865 

 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 = 0.353 (BCF = 2.252)
       log Kow used: 1.37 (estimated)

 Volatilization from Water:
    Henry LC:  3.28E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.554E+009  hours   (1.481E+008 days)
    Half-Life from Model Lake : 3.878E+010  hours   (1.616E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.0474          2.59         1000       
   Water     43.3            4.32e+003    1000       
   Soil      56.6            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.47e+003 hr

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