ChemSpider 2D Image | (8R,9S,13S,14S,17S)-17-Hexyl-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol | C24H36O2

(8R,9S,13S,14S,17S)-17-Hexyl-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

  • Molecular FormulaC24H36O2
  • Average mass356.541 Da
  • Monoisotopic mass356.271515 Da
  • ChemSpider ID8721598
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(8R,9S,13S,14S,17S)-17-Hexyl-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3,17-diol [German] [ACD/IUPAC Name]
(8R,9S,13S,14S,17S)-17-Hexyl-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol [ACD/IUPAC Name]
(8R,9S,13S,14S,17S)-17-Hexyl-13-méthyl-7,8,9,11,12,13,14,15,16,17-décahydro-6H-cyclopenta[a]phénanthrène-3,17-diol [French] [ACD/IUPAC Name]
Estra-1,3,5(10)-triene-3,17-diol, 17-hexyl-, (17β)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 503.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.3±3.0 kJ/mol
Flash Point: 220.4±24.7 °C
Index of Refraction: 1.554
Molar Refractivity: 107.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.33
ACD/LogD (pH 5.5): 6.91
ACD/BCF (pH 5.5): 106020.11
ACD/KOC (pH 5.5): 137641.56
ACD/LogD (pH 7.4): 6.91
ACD/BCF (pH 7.4): 105883.19
ACD/KOC (pH 7.4): 137463.81
Polar Surface Area: 40 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 334.7±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) =  6.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.67E-011  (Modified Grain method)
    Subcooled liquid VP: 4.76E-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):  0.09793
       log Kow used: 6.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.057723 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-010  atm-m3/mole
   Group Method:   7.22E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.153E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.85  (KowWin est)
  Log Kaw used:  -8.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.940
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5435
   Biowin2 (Non-Linear Model)     :   0.1688
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1920  (months      )
   Biowin4 (Primary Survey Model) :   3.1981  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1815
   Biowin6 (MITI Non-Linear Model):   0.0535
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1092
 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):  6.35E-007 Pa (4.76E-009 mm Hg)
  Log Koa (Koawin est  ): 14.940
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.73 
       Octanol/air (Koa) model:  214 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.9650 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.003 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.515E+005
      Log Koc:  5.742 

 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 = 4.576 (BCF = 3.767e+004)
       log Kow used: 6.85 (estimated)

 Volatilization from Water:
    Henry LC:  7.22E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.531E+008  hours   (6.38E+006 days)
    Half-Life from Model Lake :  1.67E+009  hours   (6.96E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.77  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.99  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       0.00321         2.01         1000       
   Water     1.4             1.44e+003    1000       
   Soil      41.5            2.88e+003    1000       
   Sediment  57.1            1.3e+004     0          
     Persistence Time: 5.75e+003 hr




                    

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