Try beta.chemspider
- 6 of 6 defined stereocentres
(16alpha,17beta)-16-(Bromomethyl)-3-hydroxyestra-1,3,5(10)-trien-17-yl acetate
BrC[C@@H]3C[C@H]4[C@H]2[C@@H](c1ccc(O)cc1CC2)CC[C@@]4([C@H]3OC(=O)C)C
InChI=1S/C21H27BrO3/c1-12(23)25-20-14(11-22)10-19-18-5-3-13-9-15(24)4-6-16(13)17(18)7-8-21(19,20)2/h4,6,9,14,17-20,24H,3,5,7-8,10-11H2,1-2H3/t14-,17+,18+,19-,20-,21-/m0/s1
JGPWHBFTBXTBQF-GXZVXFIFSA-N
CSID:9713511, http://www.chemspider.com/Chemical-Structure.9713511.html (accessed 08:26, Apr 30, 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) = 5.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.01 (Adapted Stein & Brown method) Melting Pt (deg C): 189.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.44E-009 (Modified Grain method) Subcooled liquid VP: 7.66E-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): 0.1395 log Kow used: 5.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.069623 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.62E-010 atm-m3/mole Group Method: 1.47E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.533E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.71 (KowWin est) Log Kaw used: -7.830 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.540 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7228 Biowin2 (Non-Linear Model) : 0.0573 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1627 (months ) Biowin4 (Primary Survey Model) : 3.2736 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2107 Biowin6 (MITI Non-Linear Model): 0.0063 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1687 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): 1.02E-005 Pa (7.66E-008 mm Hg) Log Koa (Koawin est ): 13.540 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.294 Octanol/air (Koa) model: 8.51 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.914 Mackay model : 0.959 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 119.3437 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.075 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.937 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.581E+005 Log Koc: 5.661 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 = 3.696 (BCF = 4969) log Kow used: 5.71 (estimated) Volatilization from Water: Henry LC: 1.47E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 8.039E+008 hours (3.349E+007 days) Half-Life from Model Lake : 8.769E+009 hours (3.654E+008 days) Removal In Wastewater Treatment: Total removal: 90.42 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.66 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 6.68e-005 2.15 1000 Water 3.25 1.44e+003 1000 Soil 55.9 2.88e+003 1000 Sediment 40.8 1.3e+004 0 Persistence Time: 4.7e+003 hr
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