Try beta.chemspider
- 8 of 8 defined stereocentres
(1alpha,5alpha,17beta)-1-Methyl-3-oxoandrostan-17-yl acetate
C[C@H]1CC(=O)C[C@H]2[C@]1([C@H]3CC[C@]4([C@H]([C@@H]3CC2)CC[C@@H]4OC(=O)C)C)C
InChI=1S/C22H34O3/c1-13-11-16(24)12-15-5-6-17-18-7-8-20(25-14(2)23)21(18,3)10-9-19(17)22(13,15)4/h13,15,17-20H,5-12H2,1-4H3/t13-,15-,17-,18-,19-,20-,21-,22-/m0/s1
ZWCXCOXAEJHAHA-FVFBOZGUSA-N
CSID:96728, http://www.chemspider.com/Chemical-Structure.96728.html (accessed 08:33, 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) = 4.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 404.05 (Adapted Stein & Brown method) Melting Pt (deg C): 149.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.56E-007 (Modified Grain method) Subcooled liquid VP: 6.63E-006 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): 0.9541 log Kow used: 4.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.3802 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.51E-007 atm-m3/mole Group Method: 5.48E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.701E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.49 (KowWin est) Log Kaw used: -4.647 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.137 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3957 Biowin2 (Non-Linear Model) : 0.1504 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1269 (months ) Biowin4 (Primary Survey Model) : 3.2477 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5121 Biowin6 (MITI Non-Linear Model): 0.0991 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0941 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): 0.000884 Pa (6.63E-006 mm Hg) Log Koa (Koawin est ): 9.137 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00339 Octanol/air (Koa) model: 0.000337 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.109 Mackay model : 0.214 Octanol/air (Koa) model: 0.0262 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 43.0170 E-12 cm3/molecule-sec Half-Life = 0.249 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.984 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.161 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.098E+004 Log Koc: 4.322 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.548E-002 L/mol-sec Kb Half-Life at pH 8: 84.020 days Kb Half-Life at pH 7: 2.300 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.756 (BCF = 570.8) log Kow used: 4.49 (estimated) Volatilization from Water: Henry LC: 5.48E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.989E+005 hours (8287 days) Half-Life from Model Lake : 2.17E+006 hours (9.041E+004 days) Removal In Wastewater Treatment: Total removal: 55.50 percent Total biodegradation: 0.52 percent Total sludge adsorption: 54.98 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 0.023 5.97 1000 Water 8.36 1.44e+003 1000 Soil 83.5 2.88e+003 1000 Sediment 8.07 1.3e+004 0 Persistence Time: 2.78e+003 hr
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