ChemSpider 2D Image | Hydromadinone acetate | C23H31ClO4

Hydromadinone acetate

  • Molecular FormulaC23H31ClO4
  • Average mass406.943 Da
  • Monoisotopic mass406.191101 Da
  • ChemSpider ID173710
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(6α)-6-Chlor-3,20-dioxopregn-4-en-17-yl-acetat [German] [ACD/IUPAC Name]
(6α)-6-Chloro-3,20-dioxopregn-4-en-17-yl acetate [ACD/IUPAC Name]
2477-73-8 [RN]
6α-Chloro-17-acetoxyprogesterone
6α-Chloro-17-hydroxypregn-4-ene-3,20-dione acetate
6α-Chloro-17-hydroxyprogesterone acetate
6α-Chloro-17-hydroxyprogesterone, acetate
Acétate de (6α)-6-chloro-3,20-dioxoprégn-4-én-17-yle [French] [ACD/IUPAC Name]
Hydromadinone acetate [Wiki]
Pregn-4-ene-3,20-dione, 17- (acetyloxy)-6-chloro-, (6α)-
More...

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

C14648 [DBID]
NSC 33170 [DBID]
NSC33170 [DBID]
RS 1103 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 519.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.2±3.0 kJ/mol
Flash Point: 174.0±29.1 °C
Index of Refraction: 1.549
Molar Refractivity: 106.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.43
ACD/LogD (pH 5.5): 3.77
ACD/BCF (pH 5.5): 434.02
ACD/KOC (pH 5.5): 2688.65
ACD/LogD (pH 7.4): 3.77
ACD/BCF (pH 7.4): 434.02
ACD/KOC (pH 7.4): 2688.65
Polar Surface Area: 60 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 45.6±5.0 dyne/cm
Molar Volume: 335.9±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.4E-009  (Modified Grain method)
    Subcooled liquid VP: 2.64E-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):  1.429
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.071 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 :   3.85E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.649E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -7.803  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.653
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0785
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5856  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8842  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4803
   Biowin6 (MITI Non-Linear Model):   0.0353
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8673
 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):  3.52E-005 Pa (2.64E-007 mm Hg)
  Log Koa (Koawin est  ): 11.653
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0852 
       Octanol/air (Koa) model:  0.11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.755 
       Mackay model           :  0.872 
       Octanol/air (Koa) model:  0.898 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.4796 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.265 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): 0.813 (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 = 2.265 (BCF = 183.9)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  3.85E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.068E+006  hours   (1.278E+005 days)
    Half-Life from Model Lake : 3.347E+007  hours   (1.394E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              23.72  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.45  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       0.00301         2.29         1000       
   Water     4.54            4.32e+003    1000       
   Soil      94.2            8.64e+003    1000       
   Sediment  1.3             3.89e+004    0          
     Persistence Time: 7.24e+003 hr




                    

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