- 6 of 6 defined stereocentres
(16alpha,17beta)-17-Hydroxy-3-methoxyestra-1,3,5(10)-trien-16-yl bromoacetate
C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C[C@H]([C@@H]2O)OC(=O)CBr)OC
InChI=1S/C21H27BrO4/c1-21-8-7-15-14-6-4-13(25-2)9-12(14)3-5-16(15)17(21)10-18(20(21)24)26-19(23)11-22/h4,6,9,15-18,20,24H,3,5,7-8,10-11H2,1-2H3/t15-,16-,17+,18-,20+,21+/m1/s1
WXFJKUDDKZJIRY-ORJOSYTKSA-N
CSID:59778, http://www.chemspider.com/Chemical-Structure.59778.html (accessed 16:50, May 29, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 467.93 (Adapted Stein & Brown method) Melting Pt (deg C): 197.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.7E-011 (Modified Grain method) Subcooled liquid VP: 1.76E-009 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): 1.466 log Kow used: 4.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.24113 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.67E-012 atm-m3/mole Group Method: 1.73E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.026E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.31 (KowWin est) Log Kaw used: -9.635 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.945 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8901 Biowin2 (Non-Linear Model) : 0.3614 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1728 (months ) Biowin4 (Primary Survey Model) : 3.4174 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4553 Biowin6 (MITI Non-Linear Model): 0.0245 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3987 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): 2.35E-007 Pa (1.76E-009 mm Hg) Log Koa (Koawin est ): 13.945 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 12.8 Octanol/air (Koa) model: 21.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 89.1200 E-12 cm3/molecule-sec Half-Life = 0.120 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.440 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6089 Log Koc: 3.785 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.300E+000 L/mol-sec Kb Half-Life at pH 8: 23.195 hours Kb Half-Life at pH 7: 9.665 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.622 (BCF = 419) log Kow used: 4.31 (estimated) Volatilization from Water: Henry LC: 1.73E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 6.963E+008 hours (2.901E+007 days) Half-Life from Model Lake : 7.596E+009 hours (3.165E+008 days) Removal In Wastewater Treatment: Total removal: 45.81 percent Total biodegradation: 0.44 percent Total sludge adsorption: 45.36 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 0.00479 2.88 1000 Water 8.33 1.44e+003 1000 Soil 86.4 2.88e+003 1000 Sediment 5.27 1.3e+004 0 Persistence Time: 2.88e+003 hr
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