Try beta.chemspider
- 7 of 8 defined stereocentres
(5alpha,6alpha,7alpha,8xi,13alpha,17alpha)-17-(3-Furyl)-6-hydroxy-4,4,8-trimethyl-3-oxoandrosta-1,14-dien-7-yl acetate
CC(=O)O[C@@H]1[C@@H]([C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3C1(C4=CC[C@H]([C@@]4(CC3)C)c5ccoc5)C)C)O
InChI=1S/C28H36O5/c1-16(29)33-24-22(31)23-25(2,3)21(30)10-13-27(23,5)20-9-12-26(4)18(17-11-14-32-15-17)7-8-19(26)28(20,24)6/h8,10-11,13-15,18,20,22-24,31H,7,9,12H2,1-6H3/t18-,20+,22+,23-,24+,26-,27+,28?/m0/s1
GDMYRVKWBYREMU-SAGQAIRCSA-N
CSID:155605, http://www.chemspider.com/Chemical-Structure.155605.html (accessed 20:14, May 12, 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) = 4.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 517.40 (Adapted Stein & Brown method) Melting Pt (deg C): 220.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.43E-013 (Modified Grain method) Subcooled liquid VP: 5.47E-011 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): 0.335 log Kow used: 4.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.42591 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.39E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.875E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.85 (KowWin est) Log Kaw used: -10.245 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.095 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1908 Biowin2 (Non-Linear Model) : 0.0068 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5534 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8487 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4036 Biowin6 (MITI Non-Linear Model): 0.0255 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8560 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): 7.29E-009 Pa (5.47E-011 mm Hg) Log Koa (Koawin est ): 15.095 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 411 Octanol/air (Koa) model: 305 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 = 270.9547 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.422 Min 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 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 : 5.316E+004 Log Koc: 4.726 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 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.034 (BCF = 1082) log Kow used: 4.85 (estimated) Volatilization from Water: Henry LC: 1.39E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.961E+008 hours (3.734E+007 days) Half-Life from Model Lake : 9.776E+009 hours (4.073E+008 days) Removal In Wastewater Treatment: Total removal: 72.39 percent Total biodegradation: 0.64 percent Total sludge adsorption: 71.75 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 0.0066 0.907 1000 Water 4.57 4.32e+003 1000 Soil 79.6 8.64e+003 1000 Sediment 15.8 3.89e+004 0 Persistence Time: 5.75e+003 hr
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