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ChemSpider 2D Image | Panaxatriol | C30H52O4

Panaxatriol

  • Molecular FormulaC30H52O4
  • Average mass476.732 Da
  • Monoisotopic mass476.386566 Da
  • ChemSpider ID66270
  • defined stereocentres - 11 of 11 defined stereocentres


More details:






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

(3β,6β,12β,20R)-20,25-Epoxydammaran-3,6,12-triol [German] [ACD/IUPAC Name]
(3β,6β,12β,20R)-20,25-Epoxydammarane-3,6,12-triol [ACD/IUPAC Name]
(3β,6β,12β,20R)-20,25-Époxydammarane-3,6,12-triol [French] [ACD/IUPAC Name]
32791-84-7 [RN]
Dammarane-3,6,12-triol, 20,25-epoxy-, (3β,6β,12β,20R)-
Dammarane-3,6,12-triol, 20,25-epoxy-, (3β,6β,12β,20R)- [ACD/Index Name]
Panaxatriol
(20R)-20,25-epoxy-Dammarane-3b,6b,12b-triol
(3S,5R,6R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-((R)-2,6,6-trimethyltetrahydro-2H-pyran-2-yl)hexadecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol
(3S,5R,6R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyl-2-tetrahydropyranyl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol
More...

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

9F5B25FDDG [DBID]
AIDS031251 [DBID]
AIDS-031251 [DBID]
NSC 308880 [DBID]
NSC308880 [DBID]
UNII:9F5B25FDDG [DBID]
UNII-9F5B25FDDG [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 561.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.0±6.0 kJ/mol
Flash Point: 293.4±30.1 °C
Index of Refraction: 1.527
Molar Refractivity: 137.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.94
ACD/LogD (pH 5.5): 5.34
ACD/BCF (pH 5.5): 6706.68
ACD/KOC (pH 5.5): 19081.18
ACD/LogD (pH 7.4): 5.34
ACD/BCF (pH 7.4): 6706.68
ACD/KOC (pH 7.4): 19081.18
Polar Surface Area: 70 Å2
Polarizability: 54.4±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 446.2±3.0 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) =  6.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.01E-015  (Modified Grain method)
    Subcooled liquid VP: 9.83E-013 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):  0.007087
       log Kow used: 6.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.2681 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-010  atm-m3/mole
   Group Method:   4.99E-018  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.320E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.03  (KowWin est)
  Log Kaw used:  -7.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.026
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4542
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3441  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6179  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4523
   Biowin6 (MITI Non-Linear Model):   0.0104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4688
 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):  1.31E-010 Pa (9.83E-013 mm Hg)
  Log Koa (Koawin est  ): 14.026
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.29E+004 
       Octanol/air (Koa) model:  26.1 
   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 =  66.5229 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.929 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    :  3.733E+004
      Log Koc:  4.572 

 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 = 3.946 (BCF = 8836)
       log Kow used: 6.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.176E+006  hours   (2.157E+005 days)
    Half-Life from Model Lake : 5.646E+007  hours   (2.353E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.28  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.51  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       0.0161          3.86         1000       
   Water     1.48            4.32e+003    1000       
   Soil      49.3            8.64e+003    1000       
   Sediment  49.2            3.89e+004    0          
     Persistence Time: 9.45e+003 hr




                    

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