- 9 of 9 defined stereocentres
(3alpha,7alpha,11alpha)-11-Hydroxypregna-5,20-diene-3,7-diyl diacetate
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(C)CC4)C
InChI=1S/C25H36O5/c1-6-16-7-8-19-22-21(30-15(3)27)12-17-11-18(29-14(2)26)9-10-24(17,4)23(22)20(28)13-25(16,19)5/h6,12,16,18-23,28H,1,7-11,13H2,2-5H3/t16-,18+,19-,20+,21+,22+,23-,24-,25+/m0/s1
IZVLVRXBACPBKU-IYKBIUFYSA-N
CSID:8963377, http://www.chemspider.com/Chemical-Structure.8963377.html (accessed 06:57, Mar 29, 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) = 4.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.53 (Adapted Stein & Brown method) Melting Pt (deg C): 168.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.8E-010 (Modified Grain method) Subcooled liquid VP: 5.48E-009 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): 0.7045 log Kow used: 4.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.1013 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.29E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.400E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.74 (KowWin est) Log Kaw used: -8.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.018 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6885 Biowin2 (Non-Linear Model) : 0.9490 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2948 (weeks-months) Biowin4 (Primary Survey Model) : 3.5272 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6886 Biowin6 (MITI Non-Linear Model): 0.1090 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4122 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): 7.31E-007 Pa (5.48E-009 mm Hg) Log Koa (Koawin est ): 13.018 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.11 Octanol/air (Koa) model: 2.56 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 151.1511 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.849 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): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9582 Log Koc: 3.981 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.547E-002 L/mol-sec Kb Half-Life at pH 8: 122.535 days Kb Half-Life at pH 7: 3.355 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.947 (BCF = 885.8) log Kow used: 4.74 (estimated) Volatilization from Water: Henry LC: 1.29E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.263E+006 hours (3.86E+005 days) Half-Life from Model Lake : 1.011E+008 hours (4.211E+006 days) Removal In Wastewater Treatment: Total removal: 67.79 percent Total biodegradation: 0.61 percent Total sludge adsorption: 67.18 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 0.0311 1.11 1000 Water 12.7 900 1000 Soil 70.9 1.8e+003 1000 Sediment 16.4 8.1e+003 0 Persistence Time: 1.4e+003 hr
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