Try beta.chemspider
- 6 of 6 defined stereocentres
{[(17beta)-17-Hydroxy-3-oxoandrost-4-en-4-yl]sulfanyl}acetic acid
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C(C(=O)CC[C@]34C)SCC(=O)O
InChI=1S/C21H30O4S/c1-20-10-8-16(22)19(26-11-18(24)25)15(20)4-3-12-13-5-6-17(23)21(13,2)9-7-14(12)20/h12-14,17,23H,3-11H2,1-2H3,(H,24,25)/t12-,13-,14-,17-,20+,21-/m0/s1
XJAHBTGAKFTOBY-LTKLHQBESA-N
CSID:19982407, http://www.chemspider.com/Chemical-Structure.19982407.html (accessed 06:01, Apr 30, 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) = 2.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 516.32 (Adapted Stein & Brown method) Melting Pt (deg C): 220.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.85E-013 (Modified Grain method) Subcooled liquid VP: 5.91E-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): 29.95 log Kow used: 2.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 304.08 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.37E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.066E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.97 (KowWin est) Log Kaw used: -13.417 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.387 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4377 Biowin2 (Non-Linear Model) : 0.0109 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4405 (weeks-months) Biowin4 (Primary Survey Model) : 3.4875 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4391 Biowin6 (MITI Non-Linear Model): 0.0579 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8402 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): 7.88E-009 Pa (5.91E-011 mm Hg) Log Koa (Koawin est ): 16.387 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 381 Octanol/air (Koa) model: 5.98E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 135.8022 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.945 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 : 426.2 Log Koc: 2.630 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 = 0.500 (BCF = 3.162) log Kow used: 2.97 (estimated) Volatilization from Water: Henry LC: 9.37E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.216E+012 hours (5.065E+010 days) Half-Life from Model Lake : 1.326E+013 hours (5.526E+011 days) Removal In Wastewater Treatment: Total removal: 5.44 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.32 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 0.000157 1.75 1000 Water 13 900 1000 Soil 86.8 1.8e+003 1000 Sediment 0.276 8.1e+003 0 Persistence Time: 1.77e+003 hr
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