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- 7 of 7 defined stereocentres
(11beta)-11,17-Dihydroxy-21-sulfanylpregn-4-ene-3,20-dione
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CS)O)C)O
InChI=1S/C21H30O4S/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-26)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25-26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
YWDBSCORAARPPF-VWUMJDOOSA-N
CSID:143053, http://www.chemspider.com/Chemical-Structure.143053.html (accessed 12:52, Apr 25, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 500.91 (Adapted Stein & Brown method) Melting Pt (deg C): 213.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.62E-013 (Modified Grain method) Subcooled liquid VP: 5.62E-011 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): 100.3 log Kow used: 1.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 102.56 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiols(mercaptans) Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.31E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.791E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.89 (KowWin est) Log Kaw used: -9.271 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.161 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1879 Biowin2 (Non-Linear Model) : 0.0007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8413 (months ) Biowin4 (Primary Survey Model) : 2.9263 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4298 Biowin6 (MITI Non-Linear Model): 0.0522 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7066 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): 7.49E-009 Pa (5.62E-011 mm Hg) Log Koa (Koawin est ): 11.161 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 400 Octanol/air (Koa) model: 0.0356 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.74 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 149.6804 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.858 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 36.36 Log Koc: 1.561 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 = 0.758 (BCF = 5.73) log Kow used: 1.89 (estimated) Volatilization from Water: Henry LC: 1.31E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.695E+007 hours (3.623E+006 days) Half-Life from Model Lake : 9.486E+008 hours (3.952E+007 days) Removal In Wastewater Treatment: Total removal: 2.16 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.06 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 0.063 1.6 1000 Water 31.5 1.44e+003 1000 Soil 68.3 2.88e+003 1000 Sediment 0.11 1.3e+004 0 Persistence Time: 1.1e+003 hr
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