Try beta.chemspider
- 10 of 10 defined stereocentres
(3beta,5alpha,11alpha,16alpha)-3,11,17-Trihydroxy-16-methylpregnan-20-one
C[C@@H]1C[C@H]2[C@@H]3CC[C@H]4C[C@H](CC[C@@]4([C@H]3[C@@H](C[C@@]2([C@]1(C(=O)C)O)C)O)C)O
InChI=1S/C22H36O4/c1-12-9-17-16-6-5-14-10-15(24)7-8-20(14,3)19(16)18(25)11-21(17,4)22(12,26)13(2)23/h12,14-19,24-26H,5-11H2,1-4H3/t12-,14+,15+,16+,17+,18-,19-,20+,21+,22+/m1/s1
OACVNSOUPWYEBL-JZOCASSUSA-N
CSID:92283, http://www.chemspider.com/Chemical-Structure.92283.html (accessed 09:18, Apr 25, 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) = 2.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 468.65 (Adapted Stein & Brown method) Melting Pt (deg C): 197.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.09E-012 (Modified Grain method) Subcooled liquid VP: 2.05E-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): 26.24 log Kow used: 2.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 814.33 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.50E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.648E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.68 (KowWin est) Log Kaw used: -5.459 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.139 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3465 Biowin2 (Non-Linear Model) : 0.0039 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0547 (months ) Biowin4 (Primary Survey Model) : 3.0982 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4974 Biowin6 (MITI Non-Linear Model): 0.0418 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1752 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): 2.73E-008 Pa (2.05E-010 mm Hg) Log Koa (Koawin est ): 8.139 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 110 Octanol/air (Koa) model: 3.38E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.0027 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.0483 E-12 cm3/molecule-sec Half-Life = 0.214 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.565 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 : 557.2 Log Koc: 2.746 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 = 1.360 (BCF = 22.92) log Kow used: 2.68 (estimated) Volatilization from Water: Henry LC: 8.5E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.315E+004 hours (548 days) Half-Life from Model Lake : 1.436E+005 hours (5985 days) Removal In Wastewater Treatment: Total removal: 3.73 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.62 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 0.124 5.13 1000 Water 17.3 1.44e+003 1000 Soil 82.4 2.88e+003 1000 Sediment 0.212 1.3e+004 0 Persistence Time: 1.58e+003 hr
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