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, version: 14.00

    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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