ChemSpider 2D Image | MFCD00870445 | C23H32O3S

MFCD00870445

  • Molecular FormulaC23H32O3S
  • Average mass388.563 Da
  • Monoisotopic mass388.207214 Da
  • ChemSpider ID142539

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2'R,7R,8R,9S,10R,13S,14S)-10,13-dimethyl-7-(methylthio)-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
(7R,8R,9S,10R,13S,14S,17R)-10,13-Dimethyl-7-(methylsulfanyl)-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]
38753-77-4 [RN]
7?-thiomethylspironolactone
7-α-Thiomethyl Spironolactone
MFCD00870445
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-(methylthio)-, (7R,8R,9S,10R,13S,14S,17R)- [ACD/Index Name]
(1R,3aS,3bR,4R,9aR,9bS,11aS)-9a,11a-dimethyl-4-(methylsulfanyl)-2,3,3a,3b,4,5,7,8,9,9a,9b,10,11,11a-tetradecahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxolane]-5',7-dione
(7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-7-methylsulfanylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
1209-66-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

0YU66JY4WL [DBID]
UNII:0YU66JY4WL [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: 572.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.9±3.0 kJ/mol
    Flash Point: 288.9±18.1 °C
    Index of Refraction: 1.583
    Molar Refractivity: 107.9±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.25
    ACD/LogD (pH 5.5): 3.03
    ACD/BCF (pH 5.5): 117.20
    ACD/KOC (pH 5.5): 1053.31
    ACD/LogD (pH 7.4): 3.03
    ACD/BCF (pH 7.4): 117.20
    ACD/KOC (pH 7.4): 1053.31
    Polar Surface Area: 69 Å2
    Polarizability: 42.8±0.5 10-24cm3
    Surface Tension: 48.4±5.0 dyne/cm
    Molar Volume: 322.8±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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.74E-010  (Modified Grain method)
    Subcooled liquid VP: 3.5E-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):  3.213
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29915 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 :   1.43E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.951E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -7.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.803
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1918
   Biowin2 (Non-Linear Model)     :   0.0171
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8219  (months      )
   Biowin4 (Primary Survey Model) :   3.0335  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4552
   Biowin6 (MITI Non-Linear Model):   0.0746
 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):  4.67E-006 Pa (3.5E-008 mm Hg)
  Log Koa (Koawin est  ): 10.803
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.643 
       Octanol/air (Koa) model:  0.0156 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.959 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  0.555 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.9871 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.019 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): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.721E+004
      Log Koc:  4.888 

 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 = 2.050 (BCF = 112.1)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.071E+005  hours   (3.363E+004 days)
    Half-Life from Model Lake : 8.805E+006  hours   (3.669E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              14.72  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       0.0404          1.88         1000       
   Water     13              1.44e+003    1000       
   Soil      85.7            2.88e+003    1000       
   Sediment  1.33            1.3e+004     0          
     Persistence Time: 1.81e+003 hr

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