- 9 of 9 defined stereocentres
(3alpha,5beta,20S)-3,20-Dihydroxy-11-oxopregnan-21-oic acid
C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@H]4[C@@H](C(=O)O)O)C)O
InChI=1S/C21H32O5/c1-20-8-7-12(22)9-11(20)3-4-13-14-5-6-15(18(24)19(25)26)21(14,2)10-16(23)17(13)20/h11-15,17-18,22,24H,3-10H2,1-2H3,(H,25,26)/t11-,12-,13+,14+,15-,17-,18+,20+,21+/m1/s1
AZHUSSGWDVTGEL-GTPQYNNJSA-N
CSID:19993037, http://www.chemspider.com/Chemical-Structure.19993037.html (accessed 20:12, Mar 28, 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) = 2.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 509.51 (Adapted Stein & Brown method) Melting Pt (deg C): 217.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.68E-013 (Modified Grain method) Subcooled liquid VP: 2.99E-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): 72.49 log Kow used: 2.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 47238 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.81E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.773E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.62 (KowWin est) Log Kaw used: -9.397 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.017 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6031 Biowin2 (Non-Linear Model) : 0.0396 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6315 (weeks-months) Biowin4 (Primary Survey Model) : 3.6372 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5668 Biowin6 (MITI Non-Linear Model): 0.1027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8204 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): 3.99E-009 Pa (2.99E-011 mm Hg) Log Koa (Koawin est ): 12.017 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 753 Octanol/air (Koa) model: 0.255 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.953 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 49.2853 E-12 cm3/molecule-sec Half-Life = 0.217 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.604 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 11.56 Log Koc: 1.063 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: 2.62 (estimated) Volatilization from Water: Henry LC: 9.81E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.139E+008 hours (4.748E+006 days) Half-Life from Model Lake : 1.243E+009 hours (5.179E+007 days) Removal In Wastewater Treatment: Total removal: 3.49 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.38 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 0.167 5.21 1000 Water 19.8 900 1000 Soil 79.8 1.8e+003 1000 Sediment 0.203 8.1e+003 0 Persistence Time: 1.12e+003 hr
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