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- 6 of 6 defined stereocentres
(17beta)-3-Oxoandrosta-1,4-dien-17-yl benzoate
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)c4ccccc4)CCC5=CC(=O)C=C[C@]35C
InChI=1S/C26H30O3/c1-25-14-12-19(27)16-18(25)8-9-20-21-10-11-23(26(21,2)15-13-22(20)25)29-24(28)17-6-4-3-5-7-17/h3-7,12,14,16,20-23H,8-11,13,15H2,1-2H3/t20-,21-,22-,23-,25-,26-/m0/s1
QYOIZDDZJSQWGQ-IXKNJLPQSA-N
CSID:16787788, http://www.chemspider.com/Chemical-Structure.16787788.html (accessed 04:31, Jun 1, 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) = 5.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 473.77 (Adapted Stein & Brown method) Melting Pt (deg C): 200.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.77E-009 (Modified Grain method) Subcooled liquid VP: 1.26E-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): 0.0684 log Kow used: 5.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.044138 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 : 2.13E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.330E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.51 (KowWin est) Log Kaw used: -6.060 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.570 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5029 Biowin2 (Non-Linear Model) : 0.3641 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0517 (months ) Biowin4 (Primary Survey Model) : 3.1891 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3756 Biowin6 (MITI Non-Linear Model): 0.0455 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2534 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): 1.68E-005 Pa (1.26E-007 mm Hg) Log Koa (Koawin est ): 11.570 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.179 Octanol/air (Koa) model: 0.0912 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.866 Mackay model : 0.935 Octanol/air (Koa) model: 0.879 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 63.5398 E-12 cm3/molecule-sec Half-Life = 0.168 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.020 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec Half-Life = 0.873 Days (at 7E11 mol/cm3) Half-Life = 20.955 Hrs Fraction sorbed to airborne particulates (phi): 0.9 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.923E+005 Log Koc: 5.466 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.983E-002 L/mol-sec Kb Half-Life at pH 8: 268.895 days Kb Half-Life at pH 7: 7.362 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.546 (BCF = 3518) log Kow used: 5.51 (estimated) Volatilization from Water: Henry LC: 2.13E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.432E+004 hours (2263 days) Half-Life from Model Lake : 5.928E+005 hours (2.47E+004 days) Removal In Wastewater Treatment: Total removal: 88.41 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.66 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 0.0421 3.39 1000 Water 5.1 1.44e+003 1000 Soil 50.3 2.88e+003 1000 Sediment 44.5 1.3e+004 0 Persistence Time: 3.13e+003 hr
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