- 9 of 9 defined stereocentres
(3alpha,5alpha,16alpha)-20-Oxo-16,17-epoxypregnan-3-yl acetate
CC(=O)[C@]12[C@H](O1)C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@H](C5)OC(=O)C)C)C
InChI=1S/C23H34O4/c1-13(24)23-20(27-23)12-19-17-6-5-15-11-16(26-14(2)25)7-9-21(15,3)18(17)8-10-22(19,23)4/h15-20H,5-12H2,1-4H3/t15-,16+,17+,18-,19-,20+,21-,22-,23+/m0/s1
BDJNJWJAJKMWQI-XIWCDJEOSA-N
CSID:10050581, http://www.chemspider.com/Chemical-Structure.10050581.html (accessed 08:33, 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) = 5.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 414.04 (Adapted Stein & Brown method) Melting Pt (deg C): 168.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.26E-007 (Modified Grain method) Subcooled liquid VP: 3.78E-006 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): 0.2361 log Kow used: 5.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 28.96 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.36E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.630E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.00 (KowWin est) Log Kaw used: -6.585 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.585 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1489 Biowin2 (Non-Linear Model) : 0.0007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8442 (months ) Biowin4 (Primary Survey Model) : 3.0441 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4978 Biowin6 (MITI Non-Linear Model): 0.0616 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6856 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): 0.000504 Pa (3.78E-006 mm Hg) Log Koa (Koawin est ): 11.585 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00595 Octanol/air (Koa) model: 0.0944 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.177 Mackay model : 0.323 Octanol/air (Koa) model: 0.883 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.8378 E-12 cm3/molecule-sec Half-Life = 0.358 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.302 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.25 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3684 Log Koc: 3.566 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.014E-002 L/mol-sec Kb Half-Life at pH 8: 266.184 days Kb Half-Life at pH 7: 7.288 years Total Ka (acid-catalyzed) at 25 deg C : 1.900E-004 L/mol-sec Ka Half-Life at pH 7: 1155.718 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.150 (BCF = 1412) log Kow used: 5.00 (estimated) Volatilization from Water: Henry LC: 6.36E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.782E+005 hours (7423 days) Half-Life from Model Lake : 1.944E+006 hours (8.099E+004 days) Removal In Wastewater Treatment: Total removal: 77.70 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.02 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 0.0259 8.6 1000 Water 6.59 1.44e+003 1000 Soil 73.3 2.88e+003 1000 Sediment 20.1 1.3e+004 0 Persistence Time: 3.2e+003 hr
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