- 9 of 9 defined stereocentres
(3alpha,7alpha,11alpha)-11-Hydroxypregna-5,20-diene-3,7,19-triyl triacetate
O=C(O[C@H]4C/C3=C/[C@@H](OC(=O)C)[C@@H]1[C@H]([C@H](O)C[C@@]2([C@@H](\C=C)CC[C@@H]12)C)[C@@]3(COC(=O)C)CC4)C
InChI=1S/C27H38O7/c1-6-18-7-8-21-24-23(34-17(4)30)12-19-11-20(33-16(3)29)9-10-27(19,14-32-15(2)28)25(24)22(31)13-26(18,21)5/h6,12,18,20-25,31H,1,7-11,13-14H2,2-5H3/t18-,20+,21-,22+,23+,24+,25-,26+,27+/m0/s1
YQQORHBTXYLWQF-XZGJBZQNSA-N
CSID:8680109, http://www.chemspider.com/Chemical-Structure.8680109.html (accessed 13:16, Apr 18, 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) = 4.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 500.91 (Adapted Stein & Brown method) Melting Pt (deg C): 197.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.69E-012 (Modified Grain method) Subcooled liquid VP: 1.75E-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): 0.7488 log Kow used: 4.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.863 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.07E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.243E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.28 (KowWin est) Log Kaw used: -10.901 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.181 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8350 Biowin2 (Non-Linear Model) : 0.9979 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3067 (weeks-months) Biowin4 (Primary Survey Model) : 3.6725 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9091 Biowin6 (MITI Non-Linear Model): 0.2889 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2144 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): 2.33E-008 Pa (1.75E-010 mm Hg) Log Koa (Koawin est ): 15.181 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 129 Octanol/air (Koa) model: 372 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 152.8641 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.840 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.593750 E-17 cm3/molecule-sec Half-Life = 0.133 Days (at 7E11 mol/cm3) Half-Life = 3.200 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 : 1.001E+005 Log Koc: 5.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.054E-001 L/mol-sec Kb Half-Life at pH 8: 76.086 days Kb Half-Life at pH 7: 2.083 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.594 (BCF = 392.3) log Kow used: 4.28 (estimated) Volatilization from Water: Henry LC: 3.07E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.155E+009 hours (1.731E+008 days) Half-Life from Model Lake : 4.532E+010 hours (1.888E+009 days) Removal In Wastewater Treatment: Total removal: 44.19 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.76 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 0.0107 1.1 1000 Water 11.8 900 1000 Soil 82.8 1.8e+003 1000 Sediment 5.36 8.1e+003 0 Persistence Time: 1.66e+003 hr
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