- 4 of 4 defined stereocentres
17-Oxoestra-1,3,5(10)-trien-3-yl benzoate
C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CCC2=O)OC(=O)c5ccccc5
InChI=1S/C25H26O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10,15,20-22H,7,9,11-14H2,1H3/t20-,21-,22+,25+/m1/s1
HKUKRSLIEVXDMS-APDHKMKFSA-N
CSID:18553608, http://www.chemspider.com/Chemical-Structure.18553608.html (accessed 16:06, Apr 20, 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) = 4.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 478.96 (Adapted Stein & Brown method) Melting Pt (deg C): 202.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23E-009 (Modified Grain method) Subcooled liquid VP: 9.31E-008 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): 0.2537 log Kow used: 4.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.018364 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.69E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.389E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.96 (KowWin est) Log Kaw used: -6.449 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.409 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8038 Biowin2 (Non-Linear Model) : 0.9274 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1495 (months ) Biowin4 (Primary Survey Model) : 3.2286 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2514 Biowin6 (MITI Non-Linear Model): 0.0715 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0673 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): 1.24E-005 Pa (9.31E-008 mm Hg) Log Koa (Koawin est ): 11.409 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.242 Octanol/air (Koa) model: 0.063 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.897 Mackay model : 0.951 Octanol/air (Koa) model: 0.834 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.0661 E-12 cm3/molecule-sec Half-Life = 0.314 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.768 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.924 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.891E+005 Log Koc: 5.277 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.876E-001 L/mol-sec Kb Half-Life at pH 8: 42.764 days Kb Half-Life at pH 7: 1.171 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.122 (BCF = 1324) log Kow used: 4.96 (estimated) Volatilization from Water: Henry LC: 8.69E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.304E+005 hours (5433 days) Half-Life from Model Lake : 1.423E+006 hours (5.927E+004 days) Removal In Wastewater Treatment: Total removal: 76.39 percent Total biodegradation: 0.67 percent Total sludge adsorption: 75.73 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 0.0864 7.54 1000 Water 7.98 1.44e+003 1000 Soil 69.6 2.88e+003 1000 Sediment 22.3 1.3e+004 0 Persistence Time: 2.56e+003 hr
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