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ChemSpider 2D Image | Medroxyprogesterone 17-acetate | C24H34O4

Medroxyprogesterone 17-acetate

  • Molecular FormulaC24H34O4
  • Average mass386.524 Da
  • Monoisotopic mass386.245697 Da
  • ChemSpider ID6043
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

Medroxyprogesterone 17-acetate [Wiki]
(6a)-6-methyl-3,20-dioxopregn-4-en-17-yl acetate
(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl acetate
(6S,8R,9S,10R,13S,14S,17R)-17-Acetyl-6,10,13-trimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ylacetat [German]
(6α)-6-Methyl-3,20-dioxopregn-4-en-17-yl acetate [ACD/IUPAC Name]
(6α)-6-Methyl-3,20-dioxopregn-4-en-17-yl-acetat [German] [ACD/IUPAC Name]
17a-Acetoxy-6a-methylpregn-4-ene-3,20-dione
17a-Acetoxy-6a-methylprogesterone
17-Acetoxy-6α-methylprogesterone
17a-Hydroxy-6a-methylpregn-4-ene-3,20-dione acetate
More...

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

DP 150 [DBID]
. [DBID]
46412_RIEDEL [DBID]
AI3-60127 [DBID]
BRN 2066112 [DBID]
C08150 [DBID]
CCRIS 371 [DBID]
D00951 [DBID]
M1629_SIGMA [DBID]
MLS000069442 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white crystalline powder OU Chemical Safety Data (No longer updated) More details
      WHITE POWDER NIH Clinical Collection [SMR000653524]
    • Stability:

      Stable, but weakly air and light sensitive. Incompatible with strongoxidizing agents. OU Chemical Safety Data (No longer updated) More details
    • Toxicity:

      Organic Compound; Ether; Ester; Drug; Antineoplastic Agent, Hormonal; Synthetic Compound; Contraceptive Agent; Contraceptive Agent, Female; Contraceptive Agent, Male Toxin, Toxin-Target Database T3D4730
    • Safety:

      Safety glasses. OU Chemical Safety Data (No longer updated) More details
    • Target Organs:

      Estrogen/Progestogen Receptor agonist TargetMol T1261
    • Bio Activity:

      Endocrinology/ Hormones TargetMol T1261
      Estrogen receptor;Progesterone receptor TargetMol T1261
      Medroxyprogesterone acetate is a progestin, a synthetic variant of the human hormone progesterone and a potent progesterone receptor agonist. MedChem Express
      Medroxyprogesterone acetate is a progestin, a synthetic variant of the human hormone progesterone and a potent progesterone receptor agonist.; Target: Progesterone Receptor; Medroxyprogesterone acetat e(MPA) is a steroidal progestin, a synthetic variant of the human hormone progesterone. MedChem Express HY-B0469
      Medroxyprogesterone acetate is a progestin, a synthetic variant of the human hormone progesterone and a potent progesterone receptor agonist.;Target: Progesterone ReceptorMedroxyprogesterone acetate(MPA) is a steroidal progestin, a synthetic variant of the human hormone progesterone. It is used as a contraceptive, in hormone replacement therapy and for the treatment of endometriosis as well as several other indications. MPA is a more potent derivative of its parent compound medroxyprogesterone (MP). While medroxyprogesterone is sometimes used as a synonym for medroxyprogesterone acetate, what is normally being administered is MPA and not MP [1, 2]. MedChem Express HY-B0469
      Others MedChem Express HY-B0469
      Progesterone Receptor MedChem Express HY-B0469
      Used as an injectable contraceptive Zerenex Molecular [ZBioX-0540]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 496.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.4±3.0 kJ/mol
Flash Point: 213.2±28.8 °C
Index of Refraction: 1.539
Molar Refractivity: 106.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 4.04
ACD/BCF (pH 5.5): 691.50
ACD/KOC (pH 5.5): 3752.52
ACD/LogD (pH 7.4): 4.04
ACD/BCF (pH 7.4): 691.50
ACD/KOC (pH 7.4): 3752.52
Polar Surface Area: 60 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 43.2±5.0 dyne/cm
Molar Volume: 340.8±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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.7E-009  (Modified Grain method)
    MP  (exp database):  206.5 deg C
    Subcooled liquid VP: 5.61E-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):  1.199
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4531 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 :   1.45E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.842E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -7.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.317
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1996
   Biowin2 (Non-Linear Model)     :   0.0112
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8039  (months      )
   Biowin4 (Primary Survey Model) :   3.0143  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5404
   Biowin6 (MITI Non-Linear Model):   0.1131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9322
 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):  7.48E-005 Pa (5.61E-007 mm Hg)
  Log Koa (Koawin est  ): 11.317
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0401 
       Octanol/air (Koa) model:  0.0509 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.592 
       Mackay model           :  0.762 
       Octanol/air (Koa) model:  0.803 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.1258 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.233 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.677 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5721
      Log Koc:  3.757 

 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 = 2.447 (BCF = 279.9)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.939E+005  hours   (3.308E+004 days)
    Half-Life from Model Lake :  8.66E+006  hours   (3.609E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              34.34  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.98  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       0.0188          2.24         1000       
   Water     9.86            1.44e+003    1000       
   Soil      86.4            2.88e+003    1000       
   Sediment  3.68            1.3e+004     0          
     Persistence Time: 2.4e+003 hr




                    

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