ChemSpider 2D Image | (4alpha,5alpha,8xi,9xi,14xi,17beta)-17-Hydroxy-2-(methylsulfonyl)-4,5-epoxyandrostan-3-one | C20H30O5S

(4α,5α,8ξ,9ξ,14ξ,17β)-17-Hydroxy-2-(methylsulfonyl)-4,5-epoxyandrostan-3-one

  • Molecular FormulaC20H30O5S
  • Average mass382.514 Da
  • Monoisotopic mass382.181396 Da
  • ChemSpider ID407399

  • defined stereocentres - 5 of 9 defined stereocentres

More details:

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

(4α,5α,8ξ,9ξ,14ξ,17β)-17-Hydroxy-2-(methylsulfonyl)-4,5-epoxyandrostan-3-on [German] [ACD/IUPAC Name]
(4α,5α,8ξ,9ξ,14ξ,17β)-17-Hydroxy-2-(methylsulfonyl)-4,5-epoxyandrostan-3-one [ACD/IUPAC Name]
(4α,5α,8ξ,9ξ,14ξ,17β)-17-Hydroxy-2-(méthylsulfonyl)-4,5-époxyandrostan-3-one [French] [ACD/IUPAC Name]
Androstan-3-one, 4,5-epoxy-17-hydroxy-2-(methylsulfonyl)-, (4α,5α,8ξ,9ξ,14ξ,17β)- [ACD/Index Name]
(4S,5S,10R,13S,17S)-17-Hydroxy-2-methanesulfonyl-10,13-dimethyl-tetradecahydro-20-oxa-cyclopropa[4,5]cyclopenta[a]phenanthren-3-one
(4α,5α,17β)-4,5-Epoxy-17-hydroxy-2-(sulfonylmethyl)

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

AIDS033155 [DBID]
AIDS-033155 [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: 586.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.5±6.0 kJ/mol
Flash Point: 308.3±30.1 °C
Index of Refraction: 1.585
Molar Refractivity: 96.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.95
ACD/LogD (pH 5.5): 1.13
ACD/BCF (pH 5.5): 4.26
ACD/KOC (pH 5.5): 98.20
ACD/LogD (pH 7.4): 1.13
ACD/BCF (pH 7.4): 4.26
ACD/KOC (pH 7.4): 98.20
Polar Surface Area: 92 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 54.5±5.0 dyne/cm
Molar Volume: 288.1±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.53E-012  (Modified Grain method)
    Subcooled liquid VP: 5.34E-010 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):  0.5059
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40698 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Epoxides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.70E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.497E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -12.716  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.036
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1682
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8463  (months      )
   Biowin4 (Primary Survey Model) :   2.9330  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2713
   Biowin6 (MITI Non-Linear Model):   0.0094
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5251
 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):  7.12E-008 Pa (5.34E-010 mm Hg)
  Log Koa (Koawin est  ): 16.036
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  42.1 
       Octanol/air (Koa) model:  2.67E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.7701 E-12 cm3/molecule-sec
      Half-Life =     0.229 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.744 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  100.5
      Log Koc:  2.002 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  6.838E-005  L/mol-sec
  Ka Half-Life at pH 7:    3211.972  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.860 (BCF = 72.38)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  4.7E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.436E+011  hours   (1.015E+010 days)
    Half-Life from Model Lake : 2.658E+012  hours   (1.107E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       5.19e-005       5.49         1000       
   Water     9.59            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.525           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

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