ChemSpider 2D Image | Desogestrel | C22H30O

Desogestrel

  • Molecular FormulaC22H30O
  • Average mass310.473 Da
  • Monoisotopic mass310.229675 Da
  • ChemSpider ID37400
  • defined stereocentres - 6 of 6 defined stereocentres


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

(17a)-13-Ethyl-11-methylene-18,19-dinorpregn-4-en-20-yn-17-ol
(17α)-13-Ethyl-11-methylene-18,19-dinorpregn-4-en-20-yn-17-ol
(8S,9S,10R,13S,14S,17R)-13-Ethyl-17-ethynyl-11-methylene-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol [ACD/IUPAC Name]
(8S,9S,10R,13S,14S,17R)-13-Éthyl-17-éthynyl-11-méthylène-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tétradécahydro-1H-cyclopenta[a]phénanthrén-17-ol [French] [ACD/IUPAC Name]
(8S,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-11-methylidene-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
(8S,9S,10R,13S,14S,17R)-13-éthyl-17-éthynyl-11-méthylidène-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tétradécahydro-1H-cyclopenta[a]phénanthrén-17-ol
(8S,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-11-methylidene-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol (non-preferred name)
(8S,9S,10R,13S,14S,17R)-17-Ethinyl-13-ethyl-11-methylen-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol [German] [ACD/IUPAC Name]
(8S,9S,10R,13S,14S,17R)-17-Ethinyl-13-ethyl-11-methyliden-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
17a-Ethynyl-18-methyl-11-methyl-ene-D4-estren-17b-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C07629 [DBID]
D017135 [DBID]
D02367 [DBID]
HSDB 3593 [DBID]
Org 2969 [DBID]
Org2969 [DBID]
Org-2969 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 428.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 78.9±6.0 kJ/mol
Flash Point: 187.9±21.7 °C
Index of Refraction: 1.566
Molar Refractivity: 94.2±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.59
ACD/LogD (pH 5.5): 5.92
ACD/BCF (pH 5.5): 18662.50
ACD/KOC (pH 5.5): 39696.00
ACD/LogD (pH 7.4): 5.92
ACD/BCF (pH 7.4): 18662.46
ACD/KOC (pH 7.4): 39695.91
Polar Surface Area: 20 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 44.0±5.0 dyne/cm
Molar Volume: 288.8±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) =  5.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.2E-008  (Modified Grain method)
    MP  (exp database):  109.5 deg C
    Subcooled liquid VP: 4.19E-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):  0.5141
       log Kow used: 5.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.99365 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.42E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.927E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.65  (KowWin est)
  Log Kaw used:  -3.743  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.393
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2319
   Biowin2 (Non-Linear Model)     :   0.0078
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0888  (months      )
   Biowin4 (Primary Survey Model) :   3.0929  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1997
   Biowin6 (MITI Non-Linear Model):   0.0234
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9088
 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):  5.59E-005 Pa (4.19E-007 mm Hg)
  Log Koa (Koawin est  ): 9.393
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0537 
       Octanol/air (Koa) model:  0.000607 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.66 
       Mackay model           :  0.811 
       Octanol/air (Koa) model:  0.0463 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 169.9306 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.755 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.202999 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.333 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.735 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.666E+004
      Log Koc:  4.985 

 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 = 3.652 (BCF = 4486)
       log Kow used: 5.65 (estimated)

 Volatilization from Water:
    Henry LC:  4.42E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      235.2  hours   (9.8 days)
    Half-Life from Model Lake :       2714  hours   (113.1 days)

 Removal In Wastewater Treatment:
    Total removal:              89.90  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.14  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00673         0.441        1000       
   Water     4.52            1.44e+003    1000       
   Soil      44.3            2.88e+003    1000       
   Sediment  51.1            1.3e+004     0          
     Persistence Time: 3.15e+003 hr




                    

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