Try beta.chemspider
- 9 of 9 defined stereocentres
(1alpha,2alpha,5alpha,7alpha,13alpha,17beta)-17-(3-Furyl)-17-hydroxy-4,4,8-trimethyl-3,16-dioxo-1,2-epoxyandrost-14-en-7-yl acetate
CC(=O)O[C@@H]1C[C@@H]2[C@@]([C@@H]3[C@@]1(C4=CC(=O)[C@]([C@@]4(CC3)C)(c5ccoc5)O)C)([C@@H]6[C@@H](O6)C(=O)C2(C)C)C
InChI=1S/C28H34O7/c1-14(29)34-20-12-17-24(2,3)22(31)21-23(35-21)27(17,6)16-7-9-25(4)18(26(16,20)5)11-19(30)28(25,32)15-8-10-33-13-15/h8,10-11,13,16-17,20-21,23,32H,7,9,12H2,1-6H3/t16-,17-,20+,21-,23-,25+,26+,27+,28-/m0/s1
HEXOJOUVBWMVKD-NYRHLYKRSA-N
CSID:552403, http://www.chemspider.com/Chemical-Structure.552403.html (accessed 03:29, Apr 24, 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) = 3.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 551.65 (Adapted Stein & Brown method) Melting Pt (deg C): 236.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.48E-014 (Modified Grain method) Subcooled liquid VP: 4.79E-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): 1.261 log Kow used: 3.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.0041 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Esters Vinyl/Allyl Ketones Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.24E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.249E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.95 (KowWin est) Log Kaw used: -12.038 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.988 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5614 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1587 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5591 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3499 Biowin6 (MITI Non-Linear Model): 0.0079 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7043 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): 6.39E-010 Pa (4.79E-012 mm Hg) Log Koa (Koawin est ): 15.988 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.7E+003 Octanol/air (Koa) model: 2.39E+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 = 194.5271 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.660 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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 : 471.6 Log Koc: 2.674 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 : 1.441E-007 L/mol-sec Ka Half-Life at pH 7: 1.524E+006 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.344 (BCF = 220.7) log Kow used: 3.95 (estimated) Volatilization from Water: Henry LC: 2.24E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.742E+010 hours (2.392E+009 days) Half-Life from Model Lake : 6.264E+011 hours (2.61E+010 days) Removal In Wastewater Treatment: Total removal: 27.83 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.53 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 0.00591 1.31 1000 Water 5.18 4.32e+003 1000 Soil 92.9 8.64e+003 1000 Sediment 1.95 3.89e+004 0 Persistence Time: 5.98e+003 hr
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