ChemSpider 2D Image | (1R)-1-[(3R,4aS,5S,6aS,10aS,10bR)-5-Hydroxy-3,4a,7,7,10a-pentamethyldodecahydro-1H-benzo[f]chromen-3-yl]-1,2-ethanediol | C20H36O4

(1R)-1-[(3R,4aS,5S,6aS,10aS,10bR)-5-Hydroxy-3,4a,7,7,10a-pentamethyldodecahydro-1H-benzo[f]chromen-3-yl]-1,2-ethanediol

  • Molecular FormulaC20H36O4
  • Average mass340.497 Da
  • Monoisotopic mass340.261353 Da
  • ChemSpider ID142832

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1R)-1-[(3R,4aS,5S,6aS,10aS,10bR)-5-Hydroxy-3,4a,7,7,10a-pentamethyldodecahydro-1H-benzo[f]chromen-3-yl]-1,2-ethandiol [German] [ACD/IUPAC Name]
(1R)-1-[(3R,4aS,5S,6aS,10aS,10bR)-5-Hydroxy-3,4a,7,7,10a-pentamethyldodecahydro-1H-benzo[f]chromen-3-yl]-1,2-ethanediol [ACD/IUPAC Name]
(1R)-1-[(3R,4aS,5S,6aS,10aS,10bR)-5-Hydroxy-3,4a,7,7,10a-pentaméthyldodécahydro-1H-benzo[f]chromén-3-yl]-1,2-éthanediol [French] [ACD/IUPAC Name]
(1R)-1-[(3R,4aS,5S,6aS,10aS,10bR)-5-Hydroxy-3,4a,7,7,10a-pentamethyldodecahydro-1H-benzo[f]chromen-3-yl]ethane-1,2-diol
1,2-Ethanediol, 1-[(3R,4aS,5S,6aS,10aS,10bR)-dodecahydro-5-hydroxy-3,4a,7,7,10a-pentamethyl-1H-naphtho[2,1-b]pyran-3-yl]-, (1R)- [ACD/Index Name]
1,2-Ethanediol, 1-(dodecahydro-5-hydroxy-3,4a,7,7,10a-pentamethyl-1H-naphtho(2,1-b)pyran-3-yl)-, (3R-(3α(R*),4aβ,5β,6aα,10aβ,10bα))-
52591-03-4 [RN]
7,14,15,-Trihydroxy-13-epoxylabdane
borjatriol

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

Density: 1.1±0.1 g/cm3
Boiling Point: 472.1±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 84.7±6.0 kJ/mol
Flash Point: 239.3±21.8 °C
Index of Refraction: 1.512
Molar Refractivity: 94.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 231.96
ACD/KOC (pH 5.5): 1717.00
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 231.96
ACD/KOC (pH 7.4): 1717.00
Polar Surface Area: 70 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 39.6±3.0 dyne/cm
Molar Volume: 315.4±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.34E-011  (Modified Grain method)
    Subcooled liquid VP: 1.97E-009 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):  24.78
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2031.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.46E-011  atm-m3/mole
   Group Method:   3.46E-018  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.847E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -8.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.386
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0215
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0695  (months      )
   Biowin4 (Primary Survey Model) :   3.1213  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6110
   Biowin6 (MITI Non-Linear Model):   0.2066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4992
 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):  2.63E-007 Pa (1.97E-009 mm Hg)
  Log Koa (Koawin est  ): 11.386
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.4 
       Octanol/air (Koa) model:  0.0597 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.827 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.3254 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.437 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  146.7
      Log Koc:  2.167 

 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 = 1.514 (BCF = 32.63)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  7.46E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.448E+007  hours   (6.034E+005 days)
    Half-Life from Model Lake :  1.58E+008  hours   (6.583E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       0.0553          2.87         1000       
   Water     14.9            1.44e+003    1000       
   Soil      84.8            2.88e+003    1000       
   Sediment  0.276           1.3e+004     0          
     Persistence Time: 1.77e+003 hr

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