ChemSpider 2D Image | (9xi,14xi,17beta)-4-Chloro-3-oxoandrost-4-en-17-yl acetate | C21H29ClO3

(9ξ,14ξ,17β)-4-Chloro-3-oxoandrost-4-en-17-yl acetate

  • Molecular FormulaC21H29ClO3
  • Average mass364.906 Da
  • Monoisotopic mass364.180511 Da
  • ChemSpider ID17460096

  • defined stereocentres - 4 of 6 defined stereocentres

More details:

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

(9ξ,14ξ,17β)-4-Chlor-3-oxoandrost-4-en-17-yl-acetat [German] [ACD/IUPAC Name]
(9ξ,14ξ,17β)-4-Chloro-3-oxoandrost-4-en-17-yl acetate [ACD/IUPAC Name]
Acétate de (9ξ,14ξ,17β)-4-chloro-3-oxoandrost-4-én-17-yle [French] [ACD/IUPAC Name]
Androst-4-en-3-one, 17-(acetyloxy)-4-chloro-, (9ξ,14ξ,17β)- [ACD/Index Name]
(8R,10R,13S,17S)-4-chloro-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl acetate
[(8R,10R,13S,17S)-4-chloro-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
Acetic acid (8R,10R,13S,17S)-4-chloro-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl ester

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 457.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.7±3.0 kJ/mol
    Flash Point: 155.7±27.7 °C
    Index of Refraction: 1.548
    Molar Refractivity: 97.3±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.56
    ACD/LogD (pH 5.5): 4.51
    ACD/BCF (pH 5.5): 1590.74
    ACD/KOC (pH 5.5): 6812.43
    ACD/LogD (pH 7.4): 4.51
    ACD/BCF (pH 7.4): 1590.74
    ACD/KOC (pH 7.4): 6812.43
    Polar Surface Area: 43 Å2
    Polarizability: 38.6±0.5 10-24cm3
    Surface Tension: 43.7±5.0 dyne/cm
    Molar Volume: 306.2±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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-007  (Modified Grain method)
    Subcooled liquid VP: 3.37E-006 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):  0.4272
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.74022 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 :   1.65E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.338E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -5.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.941
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2756
   Biowin2 (Non-Linear Model)     :   0.0209
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9131  (months      )
   Biowin4 (Primary Survey Model) :   3.1205  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4331
   Biowin6 (MITI Non-Linear Model):   0.0416
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1081
 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):  0.000449 Pa (3.37E-006 mm Hg)
  Log Koa (Koawin est  ): 9.941
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00668 
       Octanol/air (Koa) model:  0.00214 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.194 
       Mackay model           :  0.348 
       Octanol/air (Koa) model:  0.146 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.2415 E-12 cm3/molecule-sec
      Half-Life =     0.231 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.776 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.162663 E-17 cm3/molecule-sec
      Half-Life =     7.045 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.271 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.115E+004
      Log Koc:  4.325 

 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 = 2.971 (BCF = 934.4)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6780  hours   (282.5 days)
    Half-Life from Model Lake : 7.413E+004  hours   (3089 days)

 Removal In Wastewater Treatment:
    Total removal:              69.10  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.48  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       0.099           5.37         1000       
   Water     9.84            1.44e+003    1000       
   Soil      72              2.88e+003    1000       
   Sediment  18              1.3e+004     0          
     Persistence Time: 2.13e+003 hr

    Click to predict properties on the Chemicalize site


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