Try beta.chemspider
- 5 of 5 defined stereocentres
(17beta)-17-Hydroxy-17-methylandrosta-4,9(11)-dien-3-one
C[C@]12CCC(=O)C=C1CC[C@@H]3C2=CC[C@]4([C@H]3CC[C@]4(C)O)C
InChI=1S/C20H28O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h7,12,15,17,22H,4-6,8-11H2,1-3H3/t15-,17+,18+,19+,20+/m1/s1
BFMZZSBHQOCQFQ-HTDHLNIYSA-N
CSID:191237, http://www.chemspider.com/Chemical-Structure.191237.html (accessed 15:31, May 11, 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) = 3.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 393.97 (Adapted Stein & Brown method) Melting Pt (deg C): 156.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.24E-008 (Modified Grain method) Subcooled liquid VP: 2.78E-007 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): 30.92 log Kow used: 3.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30.091 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.86E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.585E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.64 (KowWin est) Log Kaw used: -6.702 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.342 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0596 Biowin2 (Non-Linear Model) : 0.0010 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8764 (months ) Biowin4 (Primary Survey Model) : 2.9317 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3155 Biowin6 (MITI Non-Linear Model): 0.0688 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7055 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): 3.71E-005 Pa (2.78E-007 mm Hg) Log Koa (Koawin est ): 10.342 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0809 Octanol/air (Koa) model: 0.0054 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.745 Mackay model : 0.866 Octanol/air (Koa) model: 0.301 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 184.0978 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.697 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.531250 E-17 cm3/molecule-sec Half-Life = 0.134 Days (at 7E11 mol/cm3) Half-Life = 3.224 Hrs Fraction sorbed to airborne particulates (phi): 0.806 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2097 Log Koc: 3.322 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.101 (BCF = 126.1) log Kow used: 3.64 (estimated) Volatilization from Water: Henry LC: 4.86E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.088E+005 hours (8701 days) Half-Life from Model Lake : 2.278E+006 hours (9.492E+004 days) Removal In Wastewater Treatment: Total removal: 16.63 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.42 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 0.0216 0.973 1000 Water 12.9 1.44e+003 1000 Soil 85.5 2.88e+003 1000 Sediment 1.58 1.3e+004 0 Persistence Time: 1.8e+003 hr
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