ChemSpider 2D Image | (3S,3aS,10aS,11aS,11bS)-3-Hydroxy-3a,6-dimethyl-1,2,3,3a,4,5,9,10,10a,11,11a,11b-dodecahydro-8H-cyclopenta[a]anthracen-8-one | C19H26O2

(3S,3aS,10aS,11aS,11bS)-3-Hydroxy-3a,6-dimethyl-1,2,3,3a,4,5,9,10,10a,11,11a,11b-dodecahydro-8H-cyclopenta[a]anthracen-8-one

  • Molecular FormulaC19H26O2
  • Average mass286.409 Da
  • Monoisotopic mass286.193268 Da
  • ChemSpider ID114436

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3S,3aS,10aS,11aS,11bS)-3-Hydroxy-3a,6-dimethyl-1,2,3,3a,4,5,9,10,10a,11,11a,11b-dodecahydro-8H-cyclopenta[a]anthracen-8-on [German] [ACD/IUPAC Name]
(3S,3aS,10aS,11aS,11bS)-3-Hydroxy-3a,6-dimethyl-1,2,3,3a,4,5,9,10,10a,11,11a,11b-dodecahydro-8H-cyclopenta[a]anthracen-8-one [ACD/IUPAC Name]
(3S,3aS,10aS,11aS,11bS)-3-Hydroxy-3a,6-diméthyl-1,2,3,3a,4,5,9,10,10a,11,11a,11b-dodécahydro-8H-cyclopenta[a]anthracén-8-one [French] [ACD/IUPAC Name]
8H-Cyclopent[a]anthracen-8-one, 1,2,3,3a,4,5,9,10,10a,11,11a,11b-dodecahydro-3-hydroxy-3a,6-dimethyl-, (3S,3aS,10aS,11aS,11bS)- [ACD/Index Name]
(3S,3AS,10AS,11AS,11BS)-3-HYDROXY-3A,6-DIMETHYL-1H,2H,3H,3AH,4H,5H,8H,9H,10H,10AH,11H,11AH,11BH-CYCLOPENTA[A]ANTHRACEN-8-ONE
(3S,3AS,10AS,11AS,11BS)-3-HYDROXY-3A,6-DIMETHYL-1H,2H,3H,4H,5H,9H,10H,10AH,11H,11AH,11BH-CYCLOPENTA[A]ANTHRACEN-8-ONE
1,6-Cyclo-1,10-secoandrosta-4,9-dien-3-one, 17-hydroxy-, (6β,17β)-
120542-29-2 [RN]
3-Hydroxy-3,6-dimethyl-2,3,3,4,5,8,9,10,10,11,11,11-dodecahydro-1H-cyclopenta(a)anthracene-8-one
3β-Hydroxy-3α,β,6-dimethyl-2,3,3a,4,5,8,9,10,10aβ,11,11aβ,11bα-dodecahydro-1H-cyclopenta(a)anthracene-8-one
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 460.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 83.2±6.0 kJ/mol
Flash Point: 196.1±21.3 °C
Index of Refraction: 1.576
Molar Refractivity: 82.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 229.91
ACD/KOC (pH 5.5): 1706.10
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 229.91
ACD/KOC (pH 7.4): 1706.10
Polar Surface Area: 37 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 45.3±5.0 dyne/cm
Molar Volume: 249.6±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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-008  (Modified Grain method)
    Subcooled liquid VP: 1.98E-007 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):  75.64
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75.268 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.52E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.281E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -6.842  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.122
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5928
   Biowin2 (Non-Linear Model)     :   0.1075
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4916  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3883  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4014
   Biowin6 (MITI Non-Linear Model):   0.0910
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6722
 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):  2.64E-005 Pa (1.98E-007 mm Hg)
  Log Koa (Koawin est  ): 10.122
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.114 
       Octanol/air (Koa) model:  0.00325 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.804 
       Mackay model           :  0.901 
       Octanol/air (Koa) model:  0.206 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 282.8239 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.229 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1445.900635 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.141 Min
   Fraction sorbed to airborne particulates (phi): 0.852 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1498
      Log Koc:  3.176 

 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 = 1.824 (BCF = 66.65)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  3.52E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.815E+005  hours   (1.173E+004 days)
    Half-Life from Model Lake : 3.071E+006  hours   (1.28E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               8.91  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  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       0.000857        0.0186       1000       
   Water     18.6            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  0.805           8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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