- 8 of 8 defined stereocentres
(3alpha,9beta,13alpha,16beta,17alpha)-20-Oxo-16,17-epoxypregn-5-en-3-yl acetate
CC(=O)[C@@]12[C@@H](O1)C[C@@H]3[C@]2(CC[C@@H]4[C@H]3CC=C5[C@@]4(CC[C@H](C5)OC(=O)C)C)C
InChI=1S/C23H32O4/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/h5,16-20H,6-12H2,1-4H3/t16-,17-,18-,19+,20+,21+,22-,23+/m1/s1
YRLVTBXOGJMZNC-ISEIYAEBSA-N
CSID:1398024, http://www.chemspider.com/Chemical-Structure.1398024.html (accessed 10:54, Apr 20, 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) = 4.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 417.93 (Adapted Stein & Brown method) Melting Pt (deg C): 173.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.79E-008 (Modified Grain method) Subcooled liquid VP: 3.04E-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): 0.2872 log Kow used: 4.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 38.87 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.61E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.500E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.91 (KowWin est) Log Kaw used: -6.568 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.478 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1479 Biowin2 (Non-Linear Model) : 0.0007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8487 (months ) Biowin4 (Primary Survey Model) : 3.0470 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4779 Biowin6 (MITI Non-Linear Model): 0.0604 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6786 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): 0.000405 Pa (3.04E-006 mm Hg) Log Koa (Koawin est ): 11.478 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0074 Octanol/air (Koa) model: 0.0738 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.211 Mackay model : 0.372 Octanol/air (Koa) model: 0.855 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 111.1862 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.154 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): 0.291 (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 : 6.266E-002 L/mol-sec Kb Half-Life at pH 8: 128.021 days Kb Half-Life at pH 7: 3.505 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 = 3.084 (BCF = 1214) log Kow used: 4.91 (estimated) Volatilization from Water: Henry LC: 6.61E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.71E+005 hours (7123 days) Half-Life from Model Lake : 1.865E+006 hours (7.771E+004 days) Removal In Wastewater Treatment: Total removal: 74.65 percent Total biodegradation: 0.66 percent Total sludge adsorption: 73.99 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 0.0166 1.42 1000 Water 8.1 1.44e+003 1000 Soil 71.6 2.88e+003 1000 Sediment 20.3 1.3e+004 0 Persistence Time: 2.57e+003 hr
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