ChemSpider 2D Image | (7R,8R,9S,10R,13S,14S,17R)-10,13-Dimethyl-7-(methylsulfinyl)-1,6,7,8,9,10,11,12,13,14,15,16-dodecahydro-3'H-spiro[cyclopenta[a]phenanthrene-17,2'-furan]-3,5'(2H,4'H)-dione | C23H32O4S

(7R,8R,9S,10R,13S,14S,17R)-10,13-Dimethyl-7-(methylsulfinyl)-1,6,7,8,9,10,11,12,13,14,15,16-dodecahydro-3'H-spiro[cyclopenta[a]phenanthrene-17,2'-furan]-3,5'(2H,4'H)-dione

  • Molecular FormulaC23H32O4S
  • Average mass404.563 Da
  • Monoisotopic mass404.202118 Da
  • ChemSpider ID142538
  • defined stereocentres - 7 of 8 defined stereocentres


More details:






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

(7R,8R,9S,10R,13S,14S,17R)-10,13-Dimethyl-7-(methylsulfinyl)-1,6,7,8,9,10,11,12,13,14,15,16-dodecahydro-3'H-spiro[cyclopenta[a]phenanthrene-17,2'-furan]-3,5'(2H,4'H)-dione [ACD/IUPAC Name]
Spiro[17H-cyclopenta[a]phenanthrene-17,2'(5'H)-furan]-3,5'(2H)-dione, 1,3',4',6,7,8,9,10,11,12,13,14,15,16-tetradecahydro-10,13-dimethyl-7-(methylsulfinyl)-, (7R,8R,9S,10R,13S,14S,17R)- [ACD/Index Name]
38753-75-2 [RN]
7α-(Methylthio)spironolactone S-oxide
Pregn-4-ene-21-carboxylic acid, 17-hydroxy-7-(methylsulfinyl)-3-oxo-, γ-lactone, (7α,17α)-
Tmsl S-oxide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 644.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.1±3.0 kJ/mol
Flash Point: 343.5±31.5 °C
Index of Refraction: 1.598
Molar Refractivity: 108.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.07
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 11.49
ACD/KOC (pH 5.5): 199.85
ACD/LogD (pH 7.4): 1.70
ACD/BCF (pH 7.4): 11.49
ACD/KOC (pH 7.4): 199.85
Polar Surface Area: 80 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 55.9±5.0 dyne/cm
Molar Volume: 319.0±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) =  1.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-011  (Modified Grain method)
    Subcooled liquid VP: 3.22E-009 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):  172.5
       log Kow used: 1.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.632 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.05E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.265E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.43  (KowWin est)
  Log Kaw used:  -11.432  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.862
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1842
   Biowin2 (Non-Linear Model)     :   0.0137
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7865  (months      )
   Biowin4 (Primary Survey Model) :   3.0105  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4076
   Biowin6 (MITI Non-Linear Model):   0.0484
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6212
 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):  4.29E-007 Pa (3.22E-009 mm Hg)
  Log Koa (Koawin est  ): 12.862
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.99 
       Octanol/air (Koa) model:  1.79 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 184.2871 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.696 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.534E+004
      Log Koc:  4.186 

 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 = 0.401 (BCF = 2.517)
       log Kow used: 1.43 (estimated)

 Volatilization from Water:
    Henry LC:  9.05E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.301E+010  hours   (5.422E+008 days)
    Half-Life from Model Lake :  1.42E+011  hours   (5.915E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.000355        1.32         1000       
   Water     36.1            1.44e+003    1000       
   Soil      63.8            2.88e+003    1000       
   Sediment  0.0894          1.3e+004     0          
     Persistence Time: 1.45e+003 hr




                    

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