Try beta.chemspider
- 6 of 6 defined stereocentres
(3beta)-17-(3-Pyridinyl)androsta-5,16-dien-3-ol
C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4c5cccnc5)C)O
InChI=1S/C24H31NO/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/h3-5,7,13,15,18-19,21-22,26H,6,8-12,14H2,1-2H3/t18-,19-,21-,22-,23-,24+/m0/s1
GZOSMCIZMLWJML-VJLLXTKPSA-N
CSID:117349, http://www.chemspider.com/Chemical-Structure.117349.html (accessed 15:02, Apr 26, 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) = 5.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 447.40 (Adapted Stein & Brown method) Melting Pt (deg C): 188.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.43E-010 (Modified Grain method) Subcooled liquid VP: 7.28E-009 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): 0.1553 log Kow used: 5.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 49.987 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.93E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.235E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.39 (KowWin est) Log Kaw used: -7.438 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.828 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2174 Biowin2 (Non-Linear Model) : 0.0027 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9483 (months ) Biowin4 (Primary Survey Model) : 3.1473 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1691 Biowin6 (MITI Non-Linear Model): 0.0109 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4287 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): 9.71E-007 Pa (7.28E-009 mm Hg) Log Koa (Koawin est ): 12.828 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.09 Octanol/air (Koa) model: 1.65 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.1107 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.632 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 21.043749 E-17 cm3/molecule-sec Half-Life = 0.054 Days (at 7E11 mol/cm3) Half-Life = 1.307 Hrs Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.782E+005 Log Koc: 5.762 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 = 3.451 (BCF = 2824) log Kow used: 5.39 (estimated) Volatilization from Water: Henry LC: 8.93E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.226E+006 hours (5.107E+004 days) Half-Life from Model Lake : 1.337E+007 hours (5.572E+005 days) Removal In Wastewater Treatment: Total removal: 86.73 percent Total biodegradation: 0.74 percent Total sludge adsorption: 85.99 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 0.0106 0.643 1000 Water 6.08 1.44e+003 1000 Soil 51.9 2.88e+003 1000 Sediment 42 1.3e+004 0 Persistence Time: 2.77e+003 hr
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