Try beta.chemspider
- 2 of 5 defined stereocentres
(8xi,9xi,14xi)-17-(3-Pyridinyl)androsta-4,16-dien-3-one
C[C@]12CCC(=O)C=C1CCC3C2CC[C@]4(C3CC=C4C5=CN=CC=C5)C
InChI=1S/C24H29NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-4,7,13-15,19,21-22H,5-6,8-12H2,1-2H3/t19?,21?,22?,23-,24+/m0/s1
GYJZZAJJENTSTP-VYAPPMEMSA-N
CSID:9899992, http://www.chemspider.com/Chemical-Structure.9899992.html (accessed 18:42, Apr 25, 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) = 5.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 443.80 (Adapted Stein & Brown method) Melting Pt (deg C): 186.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.44E-008 (Modified Grain method) Subcooled liquid VP: 7E-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): 0.2475 log Kow used: 5.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2523 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 : 4.97E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.660E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.17 (KowWin est) Log Kaw used: -6.692 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.862 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0665 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7703 (months ) Biowin4 (Primary Survey Model) : 2.9985 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1193 Biowin6 (MITI Non-Linear Model): 0.0111 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9929 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): 9.33E-005 Pa (7E-007 mm Hg) Log Koa (Koawin est ): 11.862 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0321 Octanol/air (Koa) model: 0.179 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.537 Mackay model : 0.72 Octanol/air (Koa) model: 0.935 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 186.7883 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.687 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec Half-Life = 0.077 Days (at 7E11 mol/cm3) Half-Life = 1.860 Hrs Fraction sorbed to airborne particulates (phi): 0.629 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.081E+006 Log Koc: 6.034 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 = 3.279 (BCF = 1903) log Kow used: 5.17 (estimated) Volatilization from Water: Henry LC: 4.97E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.196E+005 hours (9150 days) Half-Life from Model Lake : 2.396E+006 hours (9.983E+004 days) Removal In Wastewater Treatment: Total removal: 82.41 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.70 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 0.0115 0.79 1000 Water 7.14 1.44e+003 1000 Soil 61.4 2.88e+003 1000 Sediment 31.4 1.3e+004 0 Persistence Time: 2.64e+003 hr
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