ChemSpider 2D Image | (9beta,17beta)-4-Chloro-17-hydroxy-17-methylandrosta-1,4-dien-3-one | C20H27ClO2

(9β,17β)-4-Chloro-17-hydroxy-17-methylandrosta-1,4-dien-3-one

  • Molecular FormulaC20H27ClO2
  • Average mass334.880 Da
  • Monoisotopic mass334.169952 Da
  • ChemSpider ID10047103

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(9β,17β)-4-Chlor-17-hydroxy-17-methylandrosta-1,4-dien-3-on [German] [ACD/IUPAC Name]
(9β,17β)-4-Chloro-17-hydroxy-17-methylandrosta-1,4-dien-3-one [ACD/IUPAC Name]
(9β,17β)-4-Chloro-17-hydroxy-17-méthylandrosta-1,4-dién-3-one [French] [ACD/IUPAC Name]
Androsta-1,4-dien-3-one, 4-chloro-17-hydroxy-17-methyl-, (9β,17β)- [ACD/Index Name]

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

ZINC04026418 [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: 464.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 83.7±6.0 kJ/mol
Flash Point: 234.6±28.7 °C
Index of Refraction: 1.579
Molar Refractivity: 92.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.64
ACD/LogD (pH 5.5): 4.42
ACD/BCF (pH 5.5): 1353.05
ACD/KOC (pH 5.5): 6067.26
ACD/LogD (pH 7.4): 4.42
ACD/BCF (pH 7.4): 1353.05
ACD/KOC (pH 7.4): 6067.26
Polar Surface Area: 37 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 46.5±5.0 dyne/cm
Molar Volume: 277.5±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.54E-009  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  9.482
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5106 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.645E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -7.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.190
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0682
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6271  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7814  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2068
   Biowin6 (MITI Non-Linear Model):   0.0099
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5606
 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):  1.44E-005 Pa (1.08E-007 mm Hg)
  Log Koa (Koawin est  ): 11.190
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.208 
       Octanol/air (Koa) model:  0.038 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.883 
       Mackay model           :  0.943 
       Octanol/air (Koa) model:  0.753 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.9732 E-12 cm3/molecule-sec
      Half-Life =     0.274 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.293 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.337663 E-17 cm3/molecule-sec
      Half-Life =     3.394 Days (at 7E11 mol/cm3)
      Half-Life =     81.454 Hrs
   Fraction sorbed to airborne particulates (phi): 0.913 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3540
      Log Koc:  3.549 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.380 (BCF = 239.9)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.781E+005  hours   (2.826E+004 days)
    Half-Life from Model Lake : 7.398E+006  hours   (3.082E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       0.0171          6.09         1000       
   Water     4.76            4.32e+003    1000       
   Soil      93.2            8.64e+003    1000       
   Sediment  2.04            3.89e+004    0          
     Persistence Time: 6.58e+003 hr

Click to predict properties on the Chemicalize site


Advertisement