ChemSpider 2D Image | levonorgestrel acetate | C23H30O3

levonorgestrel acetate

  • Molecular FormulaC23H30O3
  • Average mass354.483 Da
  • Monoisotopic mass354.219482 Da
  • ChemSpider ID56666

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(8R,9S,10R,13S,14S,17R)-13-Ethyl-17-ethynyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl acetate [ACD/IUPAC Name]
(8R,9S,10R,13S,14S,17R)-17-Ethinyl-13-ethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl-acetat [German] [ACD/IUPAC Name]
(8R,9S,10R,13S,14S,17R)-17-Ethinyl-13-ethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl-acetat (non-preferred name) [German] [ACD/IUPAC Name]
13732-69-9 [RN]
18,19-Dinorpregn-4-en-20-yn-3-one, 17-(acetyloxy)-13-ethyl-, (17α)-(±)-
Acétate de (8R,9S,10R,13S,14S,17R)-13-éthyl-17-éthynyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tétradécahydro-1H-cyclopenta[a]phénanthrén-17-yle [French] [ACD/IUPAC Name]
Acétate de (8R,9S,10R,13S,14S,17R)-13-éthyl-17-éthynyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tétradécahydro-1H-cyclopenta[a]phénanthrén-17-yle (non-preferred name) [French] [ACD/IUPAC Name]
levonorgestrel acetate
[(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
[(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] ethanoate
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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: 467.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.9±3.0 kJ/mol
Flash Point: 201.8±28.8 °C
Index of Refraction: 1.552
Molar Refractivity: 99.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.52
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 728.57
ACD/KOC (pH 5.5): 3895.47
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 728.57
ACD/KOC (pH 7.4): 3895.47
Polar Surface Area: 43 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 45.7±5.0 dyne/cm
Molar Volume: 312.3±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.87E-008  (Modified Grain method)
    Subcooled liquid VP: 1.82E-006 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):  0.8601
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.45906 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.01E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.641E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -5.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.179
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3919
   Biowin2 (Non-Linear Model)     :   0.1365
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1093  (months      )
   Biowin4 (Primary Survey Model) :   3.2361  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5182
   Biowin6 (MITI Non-Linear Model):   0.1469
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0614
 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):  0.000243 Pa (1.82E-006 mm Hg)
  Log Koa (Koawin est  ): 10.179
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0124 
       Octanol/air (Koa) model:  0.00371 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.309 
       Mackay model           :  0.497 
       Octanol/air (Koa) model:  0.229 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.5726 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.150 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.396749 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.718 Hrs
   Fraction sorbed to airborne particulates (phi): 0.403 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.922E+004
      Log Koc:  4.692 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.548E-002  L/mol-sec
  Kb Half-Life at pH 8:      84.020  days   
  Kb Half-Life at pH 7:       2.300  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.754 (BCF = 567)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  5.01E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.2E+004  hours   (916.9 days)
    Half-Life from Model Lake : 2.402E+005  hours   (1.001E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              55.50  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  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       0.0323          1.42         1000       
   Water     11.4            1.44e+003    1000       
   Soil      77.6            2.88e+003    1000       
   Sediment  11              1.3e+004     0          
     Persistence Time: 1.91e+003 hr

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