ChemSpider 2D Image | Chlormadinone acetate | C23H29ClO4

Chlormadinone acetate

  • Molecular FormulaC23H29ClO4
  • Average mass404.927 Da
  • Monoisotopic mass404.175446 Da
  • ChemSpider ID8963
  • defined stereocentres - 6 of 6 defined stereocentres


More details:



Featured data source



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

(1R,3aS,3bR,9aR,9bS,11aS)-1-acetyl-5-chloro-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl acetate
0SY050L61N
17a-Acetoxy-6-chloro-6,7-dehydroprogesterone
17α-Acetoxy-6-chloro-4,6-pregnadiene-3,20-dione
17α-Acetoxy-6-chloropregna-4,6-diene-3,20-dione
206-118-0 [EINECS]
302-22-7 [RN]
6-Chlor-3,20-dioxopregna-4,6-dien-17-yl-acetat [German] [ACD/IUPAC Name]
6-Chloro-17α-hydroxy-4,6-pregnadiene-3,20-dione 17-acetate
6-Chloro-17α-hydroxypregna-4,6-diene-3,20-dione acetate
More...

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

2633614 [DBID]
Ay 13390-6 [DBID]
C5145_SIGMA [DBID]
CCRIS 129 [DBID]
D01299 [DBID]
HSDB 3591 [DBID]
MLS000028451 [DBID]
NSC 92338 [DBID]
NSC92338 [DBID]
NSC-92338 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Target Organs:

      Androgen Receptor antagonist TargetMol T1596
    • Bio Activity:

      Androgen receptor TargetMol T1596
      Chlormadinone acetate is a steroidal progestin, with antiandrogen and antiestrogenic effects. MedChem Express , HY-B1095
      Chlormadinone acetate is a steroidal progestin, with antiandrogen and antiestrogenic effects.; MedChem Express HY-B1095
      Endocrinology/ Hormones TargetMol T1596
      Others MedChem Express HY-B1095
      Progesterone Receptor MedChem Express HY-B1095

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 512.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.4±3.0 kJ/mol
Flash Point: 172.5±29.1 °C
Index of Refraction: 1.563
Molar Refractivity: 106.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 3.72
ACD/BCF (pH 5.5): 398.97
ACD/KOC (pH 5.5): 2531.37
ACD/LogD (pH 7.4): 3.72
ACD/BCF (pH 7.4): 398.97
ACD/KOC (pH 7.4): 2531.37
Polar Surface Area: 60 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 46.7±5.0 dyne/cm
Molar Volume: 328.5±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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-009  (Modified Grain method)
    MP  (exp database):  213 deg C
    Subcooled liquid VP: 3.22E-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):  1.216
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4166 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.64E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.411E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -7.637  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.587
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0794
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5900  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8871  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4603
   Biowin6 (MITI Non-Linear Model):   0.0346
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8603
 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):  4.29E-005 Pa (3.22E-007 mm Hg)
  Log Koa (Koawin est  ): 11.587
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0699 
       Octanol/air (Koa) model:  0.0948 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.716 
       Mackay model           :  0.848 
       Octanol/air (Koa) model:  0.884 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.4142 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.823 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.752895 E-17 cm3/molecule-sec
      Half-Life =     1.522 Days (at 7E11 mol/cm3)
      Half-Life =     36.531 Hrs
   Fraction sorbed to airborne particulates (phi): 0.782 (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 = 2.339 (BCF = 218.3)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  5.64E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.089E+006  hours   (8.704E+004 days)
    Half-Life from Model Lake : 2.279E+007  hours   (9.495E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              27.83  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.53  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       0.00548         3.31         1000       
   Water     4.51            4.32e+003    1000       
   Soil      93.8            8.64e+003    1000       
   Sediment  1.69            3.89e+004    0          
     Persistence Time: 7.13e+003 hr




                    

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