ChemSpider 2D Image | 4-Chloro-11-hydroxy-17-methylandrosta-1,4-dien-3-one | C20H27ClO2

4-Chloro-11-hydroxy-17-methylandrosta-1,4-dien-3-one

  • Molecular FormulaC20H27ClO2
  • Average mass334.880 Da
  • Monoisotopic mass334.169952 Da
  • ChemSpider ID19980842
  • defined stereocentres - 5 of 7 defined stereocentres


More details:






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

4-Chlor-11-hydroxy-17-methylandrosta-1,4-dien-3-on [German] [ACD/IUPAC Name]
4-Chloro-11-hydroxy-17-methylandrosta-1,4-dien-3-one [ACD/IUPAC Name]
4-Chloro-11-hydroxy-17-méthylandrosta-1,4-dién-3-one [French] [ACD/IUPAC Name]
Androsta-1,4-dien-3-one, 4-chloro-11-hydroxy-17-methyl- [ACD/Index Name]
92780-95-5 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 468.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 84.3±6.0 kJ/mol
Flash Point: 237.4±28.7 °C
Index of Refraction: 1.577
Molar Refractivity: 92.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.69
ACD/LogD (pH 5.5): 4.33
ACD/BCF (pH 5.5): 1146.29
ACD/KOC (pH 5.5): 5388.19
ACD/LogD (pH 7.4): 4.33
ACD/BCF (pH 7.4): 1146.29
ACD/KOC (pH 7.4): 5388.19
Polar Surface Area: 37 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 45.9±5.0 dyne/cm
Molar Volume: 278.3±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-009  (Modified Grain method)
    Subcooled liquid VP: 6.18E-008 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):  10.18
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9115 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]:  9.220E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -7.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.150
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2744
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9992  (months      )
   Biowin4 (Primary Survey Model) :   3.0643  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3055
   Biowin6 (MITI Non-Linear Model):   0.0110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8947
 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):  8.24E-006 Pa (6.18E-008 mm Hg)
  Log Koa (Koawin est  ): 11.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.364 
       Octanol/air (Koa) model:  0.0347 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.929 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  0.735 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.4721 E-12 cm3/molecule-sec
      Half-Life =     0.225 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.704 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.337662 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): 0.948 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3911
      Log Koc:  3.592 

 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 = 2.352 (BCF = 225.1)
       log Kow used: 3.96 (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:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       0.0574          5.07         1000       
   Water     10.6            1.44e+003    1000       
   Soil      86.4            2.88e+003    1000       
   Sediment  2.89            1.3e+004     0          
     Persistence Time: 2.21e+003 hr




                    

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