Try beta.chemspider
- 6 of 7 defined stereocentres
3-{[(17beta)-17-Hydroxy-3-oxoandrost-4-en-15-yl]sulfanyl}propanoic acid
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C(C[C@@H]4O)SCCC(=O)O)C
InChI=1S/C22H32O4S/c1-21-8-5-14(23)11-13(21)3-4-15-16(21)6-9-22(2)18(24)12-17(20(15)22)27-10-7-19(25)26/h11,15-18,20,24H,3-10,12H2,1-2H3,(H,25,26)/t15-,16+,17?,18+,20-,21+,22-/m1/s1
VOQHXJIHDSILOF-IMLUXURESA-N
CSID:19993029, http://www.chemspider.com/Chemical-Structure.19993029.html (accessed 02:00, Jul 27, 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) = 3.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 525.56 (Adapted Stein & Brown method) Melting Pt (deg C): 224.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.24E-013 (Modified Grain method) Subcooled liquid VP: 3.07E-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): 21.95 log Kow used: 3.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 44.089 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 : 3.72E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.271E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.03 (KowWin est) Log Kaw used: -13.818 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.848 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4310 Biowin2 (Non-Linear Model) : 0.0090 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4095 (weeks-months) Biowin4 (Primary Survey Model) : 3.4673 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4457 Biowin6 (MITI Non-Linear Model): 0.0430 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7283 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): 4.09E-009 Pa (3.07E-011 mm Hg) Log Koa (Koawin est ): 16.848 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 733 Octanol/air (Koa) model: 1.73E+004 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 = 133.1180 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.964 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 : 770.1 Log Koc: 2.887 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: 3.03 (estimated) Volatilization from Water: Henry LC: 3.72E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.118E+012 hours (1.299E+011 days) Half-Life from Model Lake : 3.402E+013 hours (1.417E+012 days) Removal In Wastewater Treatment: Total removal: 5.95 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.83 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 0.000121 1.79 1000 Water 12.7 900 1000 Soil 87 1.8e+003 1000 Sediment 0.31 8.1e+003 0 Persistence Time: 1.78e+003 hr
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