- 7 of 7 defined stereocentres
(5alpha,17beta)-3-Oxoandrost-1-en-17-yl acetate
CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C=CC(=O)C4)C)C
InChI=1S/C21H30O3/c1-13(22)24-19-7-6-17-16-5-4-14-12-15(23)8-10-20(14,2)18(16)9-11-21(17,19)3/h8,10,14,16-19H,4-7,9,11-12H2,1-3H3/t14-,16-,17-,18-,19-,20-,21-/m0/s1
NKZLRJOJLCHNQR-NGFSFWIMSA-N
CSID:2299090, http://www.chemspider.com/Chemical-Structure.2299090.html (accessed 00:41, Apr 19, 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) = 4.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.33 (Adapted Stein & Brown method) Melting Pt (deg C): 145.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.8E-007 (Modified Grain method) Subcooled liquid VP: 9.65E-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): 2.342 log Kow used: 4.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6418 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.95E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.077E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.14 (KowWin est) Log Kaw used: -5.098 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.238 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4034 Biowin2 (Non-Linear Model) : 0.1818 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1624 (months ) Biowin4 (Primary Survey Model) : 3.2708 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5396 Biowin6 (MITI Non-Linear Model): 0.1402 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0810 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): 0.00129 Pa (9.65E-006 mm Hg) Log Koa (Koawin est ): 9.238 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00233 Octanol/air (Koa) model: 0.000425 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0777 Mackay model : 0.157 Octanol/air (Koa) model: 0.0329 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 83.4419 E-12 cm3/molecule-sec Half-Life = 0.128 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.538 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): 0.117 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.253E+004 Log Koc: 4.098 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 = 2.492 (BCF = 310.2) log Kow used: 4.14 (estimated) Volatilization from Water: Henry LC: 1.95E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5460 hours (227.5 days) Half-Life from Model Lake : 5.972E+004 hours (2488 days) Removal In Wastewater Treatment: Total removal: 36.84 percent Total biodegradation: 0.37 percent Total sludge adsorption: 36.46 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0743 3.02 1000 Water 12.7 1.44e+003 1000 Soil 81.9 2.88e+003 1000 Sediment 5.34 1.3e+004 0 Persistence Time: 1.76e+003 hr
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