ChemSpider 2D Image | AMADINONE ACETATE | C22H27ClO4

AMADINONE ACETATE

  • Molecular FormulaC22H27ClO4
  • Average mass390.900 Da
  • Monoisotopic mass390.159790 Da
  • ChemSpider ID8153331

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

22304-34-3 [RN]
3E13526FYB
6-Chlor-3,20-dioxo-19-norpregna-4,6-dien-17-yl-acetat [German] [ACD/IUPAC Name]
6-Chloro-17-hydroxy-19-norpregna-4,6-diene-3,20-dione acetate
6-Chloro-3,20-dioxo-19-norpregna-4,6-dien-17-yl acetate [ACD/IUPAC Name]
Acétate de 6-chloro-3,20-dioxo-19-norprégna-4,6-dién-17-yle [French] [ACD/IUPAC Name]
AMADINONE ACETATE [USAN]
Estra-4,6-dien-3-one, 17-acetyl-17-(acetyloxy)-6-chloro-, (17α)- [ACD/Index Name]
[(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-13-methyl-3-oxo-1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
[(8R,9S,10R,13S,14S,17R)-6-chloro-17-ethanoyl-13-methyl-3-oxo-1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] ethanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

D02881 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 513.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.5±3.0 kJ/mol
Flash Point: 178.7±29.1 °C
Index of Refraction: 1.566
Molar Refractivity: 102.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.94
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 213.05
ACD/KOC (pH 5.5): 1615.58
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 213.05
ACD/KOC (pH 7.4): 1615.58
Polar Surface Area: 60 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 47.4±5.0 dyne/cm
Molar Volume: 312.6±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.21E-009  (Modified Grain method)
    Subcooled liquid VP: 4.41E-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):  3.622
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.7336 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 :   4.25E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.166E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -7.760  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2700
   Biowin2 (Non-Linear Model)     :   0.0093
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8331  (months      )
   Biowin4 (Primary Survey Model) :   3.0608  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4465
   Biowin6 (MITI Non-Linear Model):   0.0302
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4070
 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):  5.88E-005 Pa (4.41E-007 mm Hg)
  Log Koa (Koawin est  ): 11.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.051 
       Octanol/air (Koa) model:  0.0437 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.648 
       Mackay model           :  0.803 
       Octanol/air (Koa) model:  0.777 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.1819 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.754 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.893817 E-17 cm3/molecule-sec
      Half-Life =     0.234 Days (at 7E11 mol/cm3)
      Half-Life =      5.620 Hrs
   Fraction sorbed to airborne particulates (phi): 0.726 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3700
      Log Koc:  3.568 

 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 = 1.990 (BCF = 97.69)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.724E+006  hours   (1.135E+005 days)
    Half-Life from Model Lake : 2.971E+007  hours   (1.238E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       0.00645         2.16         1000       
   Water     9.76            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.819           1.3e+004     0          
     Persistence Time: 2.62e+003 hr

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