Try beta.chemspider
- 8 of 10 defined stereocentres
(5alpha,6alpha,7beta,8xi,13alpha,14xi,15alpha,17alpha)-17-(3-Furyl)-4,4,8-trimethyl-3-oxo-7,15-epoxyandrost-1-en-6-yl acetate
CC(=O)O[C@@H]1[C@@H]2[C@](C=CC(=O)C2(C)C)([C@H]3CC[C@]4([C@@H](C[C@H]5C4C3([C@H]1O5)C)c6ccoc6)C)C
InChI=1S/C28H36O5/c1-15(29)32-21-23-25(2,3)20(30)8-11-27(23,5)19-7-10-26(4)17(16-9-12-31-14-16)13-18-22(26)28(19,6)24(21)33-18/h8-9,11-12,14,17-19,21-24H,7,10,13H2,1-6H3/t17-,18-,19+,21+,22?,23-,24-,26-,27+,28?/m0/s1
JHEAMHIBUPEMCC-JANGTUOISA-N
CSID:161310, http://www.chemspider.com/Chemical-Structure.161310.html (accessed 00:32, May 13, 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) = 4.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 488.39 (Adapted Stein & Brown method) Melting Pt (deg C): 207.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.32E-010 (Modified Grain method) Subcooled liquid VP: 5.39E-008 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): 0.08377 log Kow used: 4.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.039219 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 : 1.79E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.493E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.96 (KowWin est) Log Kaw used: -9.136 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.096 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3153 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3847 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7095 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2627 Biowin6 (MITI Non-Linear Model): 0.0064 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0936 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): 7.19E-006 Pa (5.39E-008 mm Hg) Log Koa (Koawin est ): 14.096 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.417 Octanol/air (Koa) model: 30.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.938 Mackay model : 0.971 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 194.0816 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.661 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): 0.954 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.045E+005 Log Koc: 5.019 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 = 3.117 (BCF = 1310) log Kow used: 4.96 (estimated) Volatilization from Water: Henry LC: 1.79E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.959E+007 hours (2.899E+006 days) Half-Life from Model Lake : 7.591E+008 hours (3.163E+007 days) Removal In Wastewater Treatment: Total removal: 76.39 percent Total biodegradation: 0.67 percent Total sludge adsorption: 75.73 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 0.000577 1.31 1000 Water 3.05 4.32e+003 1000 Soil 83.4 8.64e+003 1000 Sediment 13.6 3.89e+004 0 Persistence Time: 9.05e+003 hr
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