- 8 of 8 defined stereocentres
(11alpha,13alpha,14beta,15beta,17alpha)-17-(3-Furyl)-6-hydroxy-4,4,8-trimethyl-3,7-dioxo-14,15-epoxyandrosta-1,5-dien-11-yl acetate
CC(=O)O[C@H]1[C@H]2[C@]([C@@]34O[C@@H]3C[C@H]([C@@]4(C1)C)c5cocc5)(C(=O)C(=C6[C@@]2(C=CC(=O)[C@]6(C)C)C)O)C
InChI=1S/C28H32O7/c1-14(29)34-17-12-26(5)16(15-8-10-33-13-15)11-19-28(26,35-19)27(6)21(17)25(4)9-7-18(30)24(2,3)22(25)20(31)23(27)32/h7-10,13,16-17,19,21,31H,11-12H2,1-6H3/t16-,17+,19+,21+,25+,26-,27-,28+/m0/s1
AJTULIWKBMDPCJ-JOLKNDTNSA-N
CSID:10222115, http://www.chemspider.com/Chemical-Structure.10222115.html (accessed 14:28, Sep 21, 2023)
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) = 3.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 573.24 (Adapted Stein & Brown method) Melting Pt (deg C): 246.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.98E-015 (Modified Grain method) Subcooled liquid VP: 1.02E-012 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): 0.4598 log Kow used: 3.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.011086 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Esters Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.18E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.473E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.88 (KowWin est) Log Kaw used: -12.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.197 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3470 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2483 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6229 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4689 Biowin6 (MITI Non-Linear Model): 0.0304 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6853 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): 1.36E-010 Pa (1.02E-012 mm Hg) Log Koa (Koawin est ): 16.197 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.21E+004 Octanol/air (Koa) model: 3.86E+003 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 = 268.9433 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.635 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.350000 E-17 cm3/molecule-sec Half-Life = 3.274 Days (at 7E11 mol/cm3) Half-Life = 78.583 Hrs Reaction With Nitrate Radicals May Be Important! 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 : 482.5 Log Koc: 2.683 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 : 2.621E-002 L/mol-sec Ka Half-Life at pH 7: 8.381 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.290 (BCF = 195.2) log Kow used: 3.88 (estimated) Volatilization from Water: Henry LC: 1.18E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.088E+011 hours (4.532E+009 days) Half-Life from Model Lake : 1.187E+012 hours (4.944E+010 days) Removal In Wastewater Treatment: Total removal: 24.90 percent Total biodegradation: 0.28 percent Total sludge adsorption: 24.62 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 0.00718 0.943 1000 Water 6 4.32e+003 1000 Soil 92.1 8.64e+003 1000 Sediment 1.87 3.89e+004 0 Persistence Time: 5.06e+003 hr
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