Try beta.chemspider
- 7 of 7 defined stereocentres
(8alpha,10alpha,11alpha,13alpha)-17,21-Dihydroxy-9,11-epoxypregna-1,4-diene-3,20-dione
C[C@@]12C[C@@H]3[C@@]4(O3)[C@@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC5=CC(=O)C=C[C@@]45C
InChI=1S/C21H26O5/c1-18-7-5-13(23)9-12(18)3-4-15-14-6-8-20(25,16(24)11-22)19(14,2)10-17-21(15,18)26-17/h5,7,9,14-15,17,22,25H,3-4,6,8,10-11H2,1-2H3/t14-,15+,17+,18+,19+,20-,21-/m0/s1
WQMGIEOKPKMWEY-VGTGFTBQSA-N
CSID:10074725, http://www.chemspider.com/Chemical-Structure.10074725.html (accessed 18:55, May 16, 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) = 1.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 477.79 (Adapted Stein & Brown method) Melting Pt (deg C): 202.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.06E-012 (Modified Grain method) Subcooled liquid VP: 3.03E-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): 313.1 log Kow used: 1.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 119.84 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.10E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.116E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.46 (KowWin est) Log Kaw used: -7.429 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.889 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3338 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6649 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7921 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5191 Biowin6 (MITI Non-Linear Model): 0.0900 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2445 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): 4.04E-008 Pa (3.03E-010 mm Hg) Log Koa (Koawin est ): 8.889 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 74.3 Octanol/air (Koa) model: 0.00019 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.015 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 66.1100 E-12 cm3/molecule-sec Half-Life = 0.162 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.941 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec Half-Life = 0.873 Days (at 7E11 mol/cm3) Half-Life = 20.955 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 : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 8.834E-002 L/mol-sec Ka Half-Life at pH 7: 2.486 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.423 (BCF = 2.647) log Kow used: 1.46 (estimated) Volatilization from Water: Henry LC: 9.1E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.218E+006 hours (5.075E+004 days) Half-Life from Model Lake : 1.329E+007 hours (5.537E+005 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 0.103 3.28 1000 Water 43.4 4.32e+003 1000 Soil 56.4 8.64e+003 1000 Sediment 0.111 3.89e+004 0 Persistence Time: 1.29e+003 hr
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