ChemSpider 2D Image | Segesterone acetate | C23H30O4

Segesterone acetate

  • Molecular FormulaC23H30O4
  • Average mass370.482 Da
  • Monoisotopic mass370.214417 Da
  • ChemSpider ID97161
  • defined stereocentres - 6 of 6 defined stereocentres


More details:



Featured data source



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

16-Methylen-3,20-dioxo-19-norpregn-4-en-17-yl-acetat [German] [ACD/IUPAC Name]
16-Methylene-3,20-dioxo-19-norpregn-4-en-17-yl acetate [ACD/IUPAC Name]
17-(Acetyloxy)-16-methylene-19-norpregn-4-ene-3,20-dione
17-Hydroxy-16-methylene-19-norpregn-4-ene-3,20-dione acetate
7759-35-5 [RN]
Acétate de 16-méthylène-3,20-dioxo-19-norprégn-4-én-17-yle [French] [ACD/IUPAC Name]
Elcometrine
Estr-4-en-3-one, 17-acetyl-17-(acetyloxy)-16-methylene-, (17α)- [ACD/Index Name]
MFCD01711303
Nestoron
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9AMX4Q13CC [DBID]
ST-1435 [DBID]
UNII-9AMX4Q13CC [DBID]
ST 1435 [DBID]
UNII:9AMX4Q13CC [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      ; MedChem Express HY-13071
      Nestoron(ST1435; Elcometrine) is a 19-norprogesterone derivative and steroidal progestin which is used as a hormonal contraceptive; a high-affinity agonist of the progesterone receptor. MedChem Express HY-13071
      Nestoron(ST1435; Elcometrine) is a 19-norprogesterone derivative and steroidal progestin which is used as a hormonal contraceptive; a high-affinity agonist of the progesterone receptor. ;IC50 value:;Tareget: progesterone receptorNestorone acts primarily as a high-affinity agonist of the progesterone receptor. It lacks significant affinity for the androgen receptor, and accordingly, does not produce any androgenic or anabolic effects. It does not bind to the estrogen receptor either. Nestorone does however have some affinity for the glucocorticoid receptor, where it appears to act as an agonist, but it does not appear to produce any glucocorticoid side effects unless used at high doses. Nestorone does not bind to sex hormone-binding globulin, and is instead bound to serum albumin. MedChem Express HY-13071
      Others MedChem Express HY-13071
      Progesterone Receptor MedChem Express HY-13071

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

Density: 1.2±0.1 g/cm3
Boiling Point: 499.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.8±3.0 kJ/mol
Flash Point: 216.2±28.8 °C
Index of Refraction: 1.549
Molar Refractivity: 101.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.54
ACD/LogD (pH 5.5): 3.62
ACD/BCF (pH 5.5): 332.28
ACD/KOC (pH 5.5): 2220.73
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 332.28
ACD/KOC (pH 7.4): 2220.73
Polar Surface Area: 60 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 44.1±5.0 dyne/cm
Molar Volume: 319.4±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-008  (Modified Grain method)
    Subcooled liquid VP: 7.46E-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):  3.717
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.155 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 :   9.62E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.046E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -7.405  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.035
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3911
   Biowin2 (Non-Linear Model)     :   0.0741
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0514  (months      )
   Biowin4 (Primary Survey Model) :   3.1908  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5320
   Biowin6 (MITI Non-Linear Model):   0.1216
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5859
 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):  9.95E-005 Pa (7.46E-007 mm Hg)
  Log Koa (Koawin est  ): 11.035
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0302 
       Octanol/air (Koa) model:  0.0266 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.521 
       Mackay model           :  0.707 
       Octanol/air (Koa) model:  0.68 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.8523 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.834 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.531250 E-17 cm3/molecule-sec
      Half-Life =     0.134 Days (at 7E11 mol/cm3)
      Half-Life =      3.224 Hrs
   Fraction sorbed to airborne particulates (phi): 0.614 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3746
      Log Koc:  3.574 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.710E-003  L/mol-sec
  Kb Half-Life at pH 8:       8.104  years  
  Kb Half-Life at pH 7:      81.039  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.093 (BCF = 123.8)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  9.62E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.171E+006  hours   (4.881E+004 days)
    Half-Life from Model Lake : 1.278E+007  hours   (5.325E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       0.00832         1.1          1000       
   Water     10.3            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  1.24            1.3e+004     0          
     Persistence Time: 2.38e+003 hr




                    

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