ChemSpider 2D Image | (6?)-17-(acetyloxy)-6-chloro-pregna-1,4-diene-3,20-dione | C23H29ClO4

(6?)-17-(acetyloxy)-6-chloro-pregna-1,4-diene-3,20-dione

  • Molecular FormulaC23H29ClO4
  • Average mass404.927 Da
  • Monoisotopic mass404.175446 Da
  • ChemSpider ID173215
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(6?)-17-(acetyloxy)-6-chloro-pregna-1,4-diene-3,20-dione
(6α)-6-Chlor-3,20-dioxopregna-1,4-dien-17-yl-acetat [German] [ACD/IUPAC Name]
(6α)-6-Chloro-3,20-dioxopregna-1,4-dien-17-yl acetate [ACD/IUPAC Name]
151-69-9 [RN]
Acétate de (6α)-6-chloro-3,20-dioxoprégna-1,4-dién-17-yle [French] [ACD/IUPAC Name]
Pregna-1,4-diene-3,20-dione, 17-(acetyloxy)-6-chloro-, (6α)- [ACD/Index Name]
17-(ACETYLOXY)-6-CHLORO-PREGNA-1,4-DIENE-3,20-DIONE, (6α)-
6-α-Chloro-17-α-hydroxypregna-1,4-diene-3,20-dione acetate (ester)
6-α-Chloro-δ(sup 1)-dehydro-17-α-acetoxyprogesterone
Cismadinone acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8IVS3A4Y7Z [DBID]
UNII:8IVS3A4Y7Z [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 525.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.9±3.0 kJ/mol
Flash Point: 178.6±29.1 °C
Index of Refraction: 1.562
Molar Refractivity: 106.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.47
ACD/LogD (pH 5.5): 3.59
ACD/BCF (pH 5.5): 316.76
ACD/KOC (pH 5.5): 2145.97
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 316.76
ACD/KOC (pH 7.4): 2145.97
Polar Surface Area: 60 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 46.6±5.0 dyne/cm
Molar Volume: 329.3±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.95E-009  (Modified Grain method)
    Subcooled liquid VP: 2.42E-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):  2.245
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3192 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 :   1.81E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.375E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -8.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.771
      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)    :   0.4592
   Biowin6 (MITI Non-Linear Model):   0.0250
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7743
 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):  3.23E-005 Pa (2.42E-007 mm Hg)
  Log Koa (Koawin est  ): 11.771
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.093 
       Octanol/air (Koa) model:  0.145 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.771 
       Mackay model           :  0.881 
       Octanol/air (Koa) model:  0.921 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.6226 E-12 cm3/molecule-sec
      Half-Life =     0.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.153 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 Hrs
   Fraction sorbed to airborne particulates (phi): 0.826 (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 = 2.099 (BCF = 125.6)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.509E+006  hours   (2.712E+005 days)
    Half-Life from Model Lake : 7.101E+007  hours   (2.959E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       0.00173         3.57         1000       
   Water     4.65            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  0.747           3.89e+004    0          
     Persistence Time: 7.48e+003 hr




                    

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