ChemSpider 2D Image | osaterone acetate | C22H27ClO5

osaterone acetate

  • Molecular FormulaC22H27ClO5
  • Average mass406.900 Da
  • Monoisotopic mass406.154694 Da
  • ChemSpider ID102924
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(4aR,4bS,6aS,7R,9aS,9bR)-7-Acetyl-11-chlor-4a,6a-dimethyl-2-oxo-2,4,4a,4b,5,6,6a,7,8,9,9a,9b-dodecahydroindeno[4,5-h]isochromen-7-yl-acetat [German] [ACD/IUPAC Name]
(4aR,4bS,6aS,7R,9aS,9bR)-7-Acetyl-11-chloro-4a,6a-dimethyl-2-oxo-2,4,4a,4b,5,6,6a,7,8,9,9a,9b-dodecahydroindeno[4,5-h]isochromen-7-yl acetate [ACD/IUPAC Name]
105149-00-6 [RN]
2-Oxachlormadinone Acetate
Acétate de (4aR,4bS,6aS,7R,9aS,9bR)-7-acétyl-11-chloro-4a,6a-diméthyl-2-oxo-2,4,4a,4b,5,6,6a,7,8,9,9a,9b-dodécahydroindéno[4,5-h]isochromén-7-yle [French] [ACD/IUPAC Name]
Cyclopenta[5,6]naphtho[1,2-c]pyran-2(4H)-one, 7-acetyl-7-(acetyloxy)-11-chloro-4a,4b,5,6,6a,7,8,9,9a,9b-decahydro-4a,6a-dimethyl-, (4aR,4bS,6aS,7R,9aS,9bR)- [ACD/Index Name]
osaterone acetate
[(1R,3aS,3bR,9aR,9bS,11aS)-1-acetyl-5-chloro-9a,11a-dimethyl-7-oxo-2,3,3a,3b,9,9b,10,11-octahydroindeno[4,5-h]isochromen-1-yl] acetate
[(1R,3aS,3bR,9aR,9bS,11aS)-5-chloro-1-ethanoyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,9,9b,10,11-octahydroindeno[4,5-h]isochromen-1-yl] ethanoate
17-(Acetyloxy)-6-chloro-2-oxapregna-4,6-diene-3,20-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

FR26FSV5EZ [DBID]
CCRIS 6738 [DBID]
TZP 4238 [DBID]
TZP-4238 [DBID]
UNII:FR26FSV5EZ [DBID]
UNII-FR26FSV5EZ [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 537.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.5±3.0 kJ/mol
Flash Point: 188.2±29.1 °C
Index of Refraction: 1.565
Molar Refractivity: 103.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 225.86
ACD/KOC (pH 5.5): 1684.57
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 225.86
ACD/KOC (pH 7.4): 1684.57
Polar Surface Area: 70 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 48.2±5.0 dyne/cm
Molar Volume: 318.4±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.97E-010  (Modified Grain method)
    Subcooled liquid VP: 7.83E-008 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):  13.26
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.475 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Esters
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.026E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -7.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.932
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2458
   Biowin2 (Non-Linear Model)     :   0.1105
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7484  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1354  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6607
   Biowin6 (MITI Non-Linear Model):   0.1183
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1765
 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):  1.04E-005 Pa (7.83E-008 mm Hg)
  Log Koa (Koawin est  ): 9.932
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.287 
       Octanol/air (Koa) model:  0.0021 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.912 
       Mackay model           :  0.958 
       Octanol/air (Koa) model:  0.144 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.8803 E-12 cm3/molecule-sec
      Half-Life =     0.290 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.480 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.752895 E-17 cm3/molecule-sec
      Half-Life =     1.522 Days (at 7E11 mol/cm3)
      Half-Life =     36.531 Hrs
   Fraction sorbed to airborne particulates (phi): 0.935 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4969
      Log Koc:  3.696 

 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 = 1.392 (BCF = 24.69)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.874E+005  hours   (3.281E+004 days)
    Half-Life from Model Lake :  8.59E+006  hours   (3.579E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       0.0303          5.85         1000       
   Water     10.6            4.32e+003    1000       
   Soil      89.3            8.64e+003    1000       
   Sediment  0.152           3.89e+004    0          
     Persistence Time: 4.29e+003 hr




                    

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