- 4 of 8 defined stereocentres
(3beta,8xi,9xi,10xi,12beta,13xi,14beta)-3,12,14-Trihydroxypregn-5-en-20-one
CC(=O)[C@H]1CC[C@]2(C1([C@@H](CC3C2CC=C4C3(CC[C@@H](C4)O)C)O)C)O
InChI=1S/C21H32O4/c1-12(22)15-7-9-21(25)16-5-4-13-10-14(23)6-8-19(13,2)17(16)11-18(24)20(15,21)3/h4,14-18,23-25H,5-11H2,1-3H3/t14-,15+,16?,17?,18+,19?,20?,21-/m0/s1
NWFNMRFBJUONKD-SIQHXTPISA-N
CSID:4477163, http://www.chemspider.com/Chemical-Structure.4477163.html (accessed 15:20, Mar 29, 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) = 1.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 464.30 (Adapted Stein & Brown method) Melting Pt (deg C): 195.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.53E-012 (Modified Grain method) Subcooled liquid VP: 2.85E-010 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): 536.3 log Kow used: 1.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 68440 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.56E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.873E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.26 (KowWin est) Log Kaw used: -9.195 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.455 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3541 Biowin2 (Non-Linear Model) : 0.0048 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0902 (months ) Biowin4 (Primary Survey Model) : 3.1213 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5260 Biowin6 (MITI Non-Linear Model): 0.0831 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2481 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): 3.8E-008 Pa (2.85E-010 mm Hg) Log Koa (Koawin est ): 10.455 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 78.9 Octanol/air (Koa) model: 0.007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.359 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 136.6719 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.939 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 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 : 337 Log Koc: 2.528 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 = 0.266 (BCF = 1.847) log Kow used: 1.26 (estimated) Volatilization from Water: Henry LC: 1.56E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.006E+007 hours (2.919E+006 days) Half-Life from Model Lake : 7.643E+008 hours (3.185E+007 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 0.0599 1.25 1000 Water 45.2 1.44e+003 1000 Soil 54.7 2.88e+003 1000 Sediment 0.104 1.3e+004 0 Persistence Time: 878 hr
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