Try beta.chemspider
- 7 of 7 defined stereocentres
(5alpha,17beta)-17-Hydroxy-17-methylandrost-1-en-3-one
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(C=CC(=O)C4)C
InChI=1S/C20H30O2/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/h6,9,13,15-17,22H,4-5,7-8,10-12H2,1-3H3/t13-,15+,16-,17-,18-,19-,20-/m0/s1
JRNSSSJKIGAFCT-YDSAWKJFSA-N
CSID:5442174, http://www.chemspider.com/Chemical-Structure.5442174.html (accessed 10:53, 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) = 3.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 387.71 (Adapted Stein & Brown method) Melting Pt (deg C): 147.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.44E-008 (Modified Grain method) Subcooled liquid VP: 4.24E-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): 32.83 log Kow used: 3.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.24 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 : 3.97E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.958E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.59 (KowWin est) Log Kaw used: -6.790 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.380 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0586 Biowin2 (Non-Linear Model) : 0.0010 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8719 (months ) Biowin4 (Primary Survey Model) : 2.9288 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3344 Biowin6 (MITI Non-Linear Model): 0.0511 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6266 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): 5.65E-005 Pa (4.24E-007 mm Hg) Log Koa (Koawin est ): 10.380 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0531 Octanol/air (Koa) model: 0.00589 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.657 Mackay model : 0.809 Octanol/air (Koa) model: 0.32 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 82.9407 E-12 cm3/molecule-sec Half-Life = 0.129 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.548 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.733 (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 = 2.067 (BCF = 116.6) log Kow used: 3.59 (estimated) Volatilization from Water: Henry LC: 3.97E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.565E+005 hours (1.069E+004 days) Half-Life from Model Lake : 2.798E+006 hours (1.166E+005 days) Removal In Wastewater Treatment: Total removal: 15.25 percent Total biodegradation: 0.20 percent Total sludge adsorption: 15.04 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 0.0341 3.04 1000 Water 11.1 1.44e+003 1000 Soil 87.7 2.88e+003 1000 Sediment 1.2 1.3e+004 0 Persistence Time: 2.19e+003 hr
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