- 8 of 8 defined stereocentres
(3alpha,5alpha)-3-Hydroxy-3-methylpregnan-20-one
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@](C4)(C)O)C)C
InChI=1S/C22H36O2/c1-14(23)17-7-8-18-16-6-5-15-13-20(2,24)11-12-21(15,3)19(16)9-10-22(17,18)4/h15-19,24H,5-13H2,1-4H3/t15-,16-,17+,18-,19-,20+,21-,22+/m0/s1
PGTVWKLGGCQMBR-FLBATMFCSA-N
CSID:5293511, http://www.chemspider.com/Chemical-Structure.5293511.html (accessed 09:20, Dec 4, 2023)
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) = 4.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 395.97 (Adapted Stein & Brown method) Melting Pt (deg C): 150.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.27E-008 (Modified Grain method) Subcooled liquid VP: 2.43E-007 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): 4.221 log Kow used: 4.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22.842 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.49E-008 atm-m3/mole Group Method: 2.81E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.316E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.43 (KowWin est) Log Kaw used: -6.215 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.645 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0443 Biowin2 (Non-Linear Model) : 0.0007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8055 (months ) Biowin4 (Primary Survey Model) : 2.8854 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2849 Biowin6 (MITI Non-Linear Model): 0.0298 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7597 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): 3.24E-005 Pa (2.43E-007 mm Hg) Log Koa (Koawin est ): 10.645 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0926 Octanol/air (Koa) model: 0.0108 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.77 Mackay model : 0.881 Octanol/air (Koa) model: 0.464 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.2109 E-12 cm3/molecule-sec Half-Life = 0.304 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.645 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.825 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6271 Log Koc: 3.797 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 = 2.710 (BCF = 512.4) log Kow used: 4.43 (estimated) Volatilization from Water: Henry LC: 2.81E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.799E+006 hours (1.583E+005 days) Half-Life from Model Lake : 4.145E+007 hours (1.727E+006 days) Removal In Wastewater Treatment: Total removal: 52.30 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.80 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 0.006 7.29 1000 Water 7.97 1.44e+003 1000 Soil 85.3 2.88e+003 1000 Sediment 6.68 1.3e+004 0 Persistence Time: 2.99e+003 hr
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