ChemSpider 2D Image | (2S,4aR,4bR,6aS,12aS,12bR,14aR)-1,1,4a,6a,8,12b-Hexamethyl-2,3,4,4a,4b,5,6,6a,12,12a,12b,13,14,14a-tetradecahydro-1H-naphtho[2,1-a]xanthene-2,10-diol | C27H40O3

(2S,4aR,4bR,6aS,12aS,12bR,14aR)-1,1,4a,6a,8,12b-Hexamethyl-2,3,4,4a,4b,5,6,6a,12,12a,12b,13,14,14a-tetradecahydro-1H-naphtho[2,1-a]xanthene-2,10-diol

  • Molecular FormulaC27H40O3
  • Average mass412.605 Da
  • Monoisotopic mass412.297760 Da
  • ChemSpider ID8584897

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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(2S,4aR,4bR,6aS,12aS,12bR,14aR)-1,1,4a,6a,8,12b-Hexamethyl-2,3,4,4a,4b,5,6,6a,12,12a,12b,13,14,14a-tetradecahydro-1H-naphtho[2,1-a]xanthen-2,10-diol [German] [ACD/IUPAC Name]
(2S,4aR,4bR,6aS,12aS,12bR,14aR)-1,1,4a,6a,8,12b-Hexamethyl-2,3,4,4a,4b,5,6,6a,12,12a,12b,13,14,14a-tetradecahydro-1H-naphtho[2,1-a]xanthene-2,10-diol [ACD/IUPAC Name]
(2S,4aR,4bR,6aS,12aS,12bR,14aR)-1,1,4a,6a,8,12b-Hexaméthyl-2,3,4,4a,4b,5,6,6a,12,12a,12b,13,14,14a-tétradécahydro-1H-naphto[2,1-a]xanthène-2,10-diol [French] [ACD/IUPAC Name]
(2S,4aR,4bR,6aS,12aS,12bR,14aR)-2,3,4,4a,4b,5,6,6a,12,12a,12b,13,14,14a-Tetradecahydro-1,1,4a,6a,8,12b-hexamethyl-1H-naphtho[2,1-a]xanthene-2,10-diol
1H-Naphtho[2,1-a]xanthene-2,10-diol, 2,3,4,4a,4b,5,6,6a,12,12a,12b,13,14,14a-tetradecahydro-1,1,4a,6a,8,12b-hexamethyl-, (2S,4aR,4bR,6aS,12aS,12bR,14aR)- [ACD/Index Name]
34274-99-2 [RN]
taondiol

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

Density: 1.1±0.1 g/cm3
Boiling Point: 532.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.1±3.0 kJ/mol
Flash Point: 275.7±30.1 °C
Index of Refraction: 1.554
Molar Refractivity: 121.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 7.60
ACD/LogD (pH 5.5): 7.42
ACD/BCF (pH 5.5): 255133.70
ACD/KOC (pH 5.5): 258070.23
ACD/LogD (pH 7.4): 7.42
ACD/BCF (pH 7.4): 254965.13
ACD/KOC (pH 7.4): 257899.72
Polar Surface Area: 50 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 377.6±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) =  6.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.2E-012  (Modified Grain method)
    Subcooled liquid VP: 2.92E-010 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):  0.04689
       log Kow used: 6.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.59109 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.15E-012  atm-m3/mole
   Group Method:   3.46E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.705E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.82  (KowWin est)
  Log Kaw used:  -9.427  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.247
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3312
   Biowin2 (Non-Linear Model)     :   0.0132
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4474  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7479  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3481
   Biowin6 (MITI Non-Linear Model):   0.0278
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7539
 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):  3.89E-008 Pa (2.92E-010 mm Hg)
  Log Koa (Koawin est  ): 16.247
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  77.1 
       Octanol/air (Koa) model:  4.34E+003 
   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 = 228.5694 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.562 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  7.251E+005
      Log Koc:  5.860 

 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 = 4.553 (BCF = 3.577e+004)
       log Kow used: 6.82 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.437E+008  hours   (1.432E+007 days)
    Half-Life from Model Lake :  3.75E+009  hours   (1.562E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.75  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.97  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       0.00358         1.12         1000       
   Water     0.836           4.32e+003    1000       
   Soil      44.7            8.64e+003    1000       
   Sediment  54.4            3.89e+004    0          
     Persistence Time: 1.13e+004 hr

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