- 9 of 9 defined stereocentres
(3beta,11alpha,15beta)-3,11,15-Trihydroxypregn-5-en-20-one
CC(=O)[C@H]1C[C@H]([C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)O)C)O
InChI=1S/C21H32O4/c1-11(22)15-9-16(24)18-14-5-4-12-8-13(23)6-7-20(12,2)19(14)17(25)10-21(15,18)3/h4,13-19,23-25H,5-10H2,1-3H3/t13-,14-,15+,16+,17+,18+,19+,20-,21+/m0/s1
KGUIRCJFUORGCN-DWHPWSNTSA-N
CSID:117311, http://www.chemspider.com/Chemical-Structure.117311.html (accessed 01:38, Apr 19, 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) = 1.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 472.48 (Adapted Stein & Brown method) Melting Pt (deg C): 199.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.21E-012 (Modified Grain method) Subcooled liquid VP: 1.54E-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): 575.6 log Kow used: 1.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 48579 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]: 1.761E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.22 (KowWin est) Log Kaw used: -9.195 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.415 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6968 Biowin2 (Non-Linear Model) : 0.0769 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4623 (weeks-months) Biowin4 (Primary Survey Model) : 3.4042 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6247 Biowin6 (MITI Non-Linear Model): 0.0919 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5821 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): 2.05E-008 Pa (1.54E-010 mm Hg) Log Koa (Koawin est ): 10.415 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 146 Octanol/air (Koa) model: 0.00638 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.338 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 135.2199 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.949 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 : 353.3 Log Koc: 2.548 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 = 0.239 (BCF = 1.733) log Kow used: 1.22 (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: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 0.0782 1.26 1000 Water 44.2 900 1000 Soil 55.6 1.8e+003 1000 Sediment 0.0989 8.1e+003 0 Persistence Time: 696 hr
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