ChemSpider 2D Image | Levonorgestrel butanoate | C25H34O3

Levonorgestrel butanoate

  • Molecular FormulaC25H34O3
  • Average mass382.536 Da
  • Monoisotopic mass382.250793 Da
  • ChemSpider ID2342903

  • 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 butyrate [ACD/IUPAC Name]
(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 butyrate (non-preferred name) [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-ylbutyrat [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-ylbutyrat (non-preferred name) [German] [ACD/IUPAC Name]
Butyrate 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]
Butyrate 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 17β-butanoate
Levonorgestrel butanoate [Wiki]
LEVONORGESTREL BUTYRATE
UNII:L929CBB126
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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: 491.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.9±3.0 kJ/mol
Flash Point: 210.7±28.8 °C
Index of Refraction: 1.545
Molar Refractivity: 109.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.58
ACD/LogD (pH 5.5): 4.75
ACD/BCF (pH 5.5): 2386.23
ACD/KOC (pH 5.5): 9106.74
ACD/LogD (pH 7.4): 4.75
ACD/BCF (pH 7.4): 2386.23
ACD/KOC (pH 7.4): 9106.74
Polar Surface Area: 43 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 44.9±5.0 dyne/cm
Molar Volume: 344.6±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) =  5.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.24E-009  (Modified Grain method)
    Subcooled liquid VP: 4.86E-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):  0.08406
       log Kow used: 5.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.041774 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 :   8.83E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.533E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.47  (KowWin est)
  Log Kaw used:  -5.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.912
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3786
   Biowin2 (Non-Linear Model)     :   0.0959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0473  (months      )
   Biowin4 (Primary Survey Model) :   3.1957  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5336
   Biowin6 (MITI Non-Linear Model):   0.1531
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0094
 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):  6.48E-005 Pa (4.86E-007 mm Hg)
  Log Koa (Koawin est  ): 10.912
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0463 
       Octanol/air (Koa) model:  0.02 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.626 
       Mackay model           :  0.787 
       Octanol/air (Koa) model:  0.616 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.2027 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.134 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): 0.707 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.754E+005
      Log Koc:  5.244 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.951E-002  L/mol-sec
  Kb Half-Life at pH 8:     162.025  days   
  Kb Half-Life at pH 7:       4.436  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.510 (BCF = 3235)
       log Kow used: 5.47 (estimated)

 Volatilization from Water:
    Henry LC:  8.83E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.297E+004  hours   (540.4 days)
    Half-Life from Model Lake : 1.417E+005  hours   (5903 days)

 Removal In Wastewater Treatment:
    Total removal:              87.89  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.15  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       0.0214          1.41         1000       
   Water     5.53            1.44e+003    1000       
   Soil      49.7            2.88e+003    1000       
   Sediment  44.7            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

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