Try beta.chemspider
- 9 of 9 defined stereocentres
(1alpha,2alpha,5alpha,7beta,13alpha,17alpha)-17-(3-Furyl)-7-hydroxy-4,4,8-trimethyl-1,2-epoxyandrost-14-en-3-one
C[C@@]12CC[C@@H]3[C@@]4([C@@H](C[C@@H]([C@]3(C1=CC[C@H]2c5ccoc5)C)O)C(C(=O)[C@H]6[C@@H]4O6)(C)C)C
InChI=1S/C26H34O4/c1-23(2)18-12-19(27)25(4)16-7-6-15(14-9-11-29-13-14)24(16,3)10-8-17(25)26(18,5)22-20(30-22)21(23)28/h7,9,11,13,15,17-20,22,27H,6,8,10,12H2,1-5H3/t15-,17-,18-,19-,20-,22-,24-,25-,26+/m0/s1
OWQKEXRIKMHBLZ-NVDMAPAZSA-N
CSID:555083, http://www.chemspider.com/Chemical-Structure.555083.html (accessed 15:02, May 21, 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) = 5.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.08 (Adapted Stein & Brown method) Melting Pt (deg C): 203.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.05E-012 (Modified Grain method) Subcooled liquid VP: 7.03E-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): 0.2571 log Kow used: 5.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26.502 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.902E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.29 (KowWin est) Log Kaw used: -9.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.641 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3108 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4974 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6706 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2058 Biowin6 (MITI Non-Linear Model): 0.0070 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1391 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): 9.37E-008 Pa (7.03E-010 mm Hg) Log Koa (Koawin est ): 14.641 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 32 Octanol/air (Koa) model: 107 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 218.2233 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.588 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.183E+004 Log Koc: 4.073 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: 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 = 3.376 (BCF = 2376) log Kow used: 5.29 (estimated) Volatilization from Water: Henry LC: 1.09E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.088E+008 hours (4.535E+006 days) Half-Life from Model Lake : 1.187E+009 hours (4.947E+007 days) Removal In Wastewater Treatment: Total removal: 84.99 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.26 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 0.00587 1.12 1000 Water 3.16 4.32e+003 1000 Soil 68.3 8.64e+003 1000 Sediment 28.6 3.89e+004 0 Persistence Time: 7.19e+003 hr
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