ChemSpider 2D Image | [(1S,2aS,2bS,6S,8aR,8bS,10aS)-6-Hydroxy-8a,10a-dimethyl-1,2,2a,2b,3,5,6,7,8,8a,8b,9,10,10a-tetradecahydrocyclobuta[a]phenanthren-1-yl](2-methyl-1,3-dioxolan-2-yl)methanone | C23H34O4

[(1S,2aS,2bS,6S,8aR,8bS,10aS)-6-Hydroxy-8a,10a-dimethyl-1,2,2a,2b,3,5,6,7,8,8a,8b,9,10,10a-tetradecahydrocyclobuta[a]phenanthren-1-yl](2-methyl-1,3-dioxolan-2-yl)methanone

  • Molecular FormulaC23H34O4
  • Average mass374.514 Da
  • Monoisotopic mass374.245697 Da
  • ChemSpider ID165872

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

[(1S,2aS,2bS,6S,8aR,8bS,10aS)-6-Hydroxy-8a,10a-dimethyl-1,2,2a,2b,3,5,6,7,8,8a,8b,9,10,10a-tetradecahydrocyclobuta[a]phenanthren-1-yl](2-methyl-1,3-dioxolan-2-yl)methanon [German] [ACD/IUPAC Name]
[(1S,2aS,2bS,6S,8aR,8bS,10aS)-6-Hydroxy-8a,10a-dimethyl-1,2,2a,2b,3,5,6,7,8,8a,8b,9,10,10a-tetradecahydrocyclobuta[a]phenanthren-1-yl](2-methyl-1,3-dioxolan-2-yl)methanone [ACD/IUPAC Name]
[(1S,2aS,2bS,6S,8aR,8bS,10aS)-6-Hydroxy-8a,10a-diméthyl-1,2,2a,2b,3,5,6,7,8,8a,8b,9,10,10a-tétradécahydrocyclobuta[a]phénanthrén-1-yl](2-méthyl-1,3-dioxolan-2-yl)méthanone [French] [ACD/IUPAC Name]
Methanone, (2-methyl-1,3-dioxolan-2-yl)[(1S,2aS,2bS,6S,8aR,8bS,10aS)-1,2,2a,2b,3,5,6,7,8,8a,8b,9,10,10a-tetradecahydro-6-hydroxy-8a,10a-dimethylcyclobuta[a]phenanthren-1-yl]- [ACD/Index Name]
[(1S,2R,5S,10S,11S,13S,14S)-5-Hydroxy-2,14-dimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadec-7-enyl]-(2-methyl-1,3-dioxolan-2-yl)methanone
16β-21-Methyl-D-nor-5-pregnen-3β-ol-20,21-dione 21-ethylene ketal
39932-40-6 [RN]
Methanone, ((3β,16β)-3-hydroxy-D-norandrost-5-en-16-yl)(2-methyl-1,3-dioxolan-2-yl)-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 500.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.5±6.0 kJ/mol
Flash Point: 167.9±23.6 °C
Index of Refraction: 1.566
Molar Refractivity: 103.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.15
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 577.50
ACD/KOC (pH 5.5): 3298.52
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 577.50
ACD/KOC (pH 7.4): 3298.52
Polar Surface Area: 56 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 47.4±5.0 dyne/cm
Molar Volume: 316.1±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) =  3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-010  (Modified Grain method)
    Subcooled liquid VP: 6.35E-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):  7.429
       log Kow used: 3.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  214.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.50E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.093E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  -8.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.831
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5117
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8553  (months      )
   Biowin4 (Primary Survey Model) :   2.9348  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3298
   Biowin6 (MITI Non-Linear Model):   0.0199
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1353
 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):  8.47E-007 Pa (6.35E-009 mm Hg)
  Log Koa (Koawin est  ): 12.831
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.54 
       Octanol/air (Koa) model:  1.66 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.1992 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.025 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  132.5
      Log Koc:  2.122 

 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 = 2.259 (BCF = 181.6)
       log Kow used: 3.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.532E+007  hours   (1.888E+006 days)
    Half-Life from Model Lake : 4.944E+008  hours   (2.06E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              23.33  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.06  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       0.013           1.32         1000       
   Water     10.4            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  2.11            1.3e+004     0          
     Persistence Time: 2.29e+003 hr

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