Try beta.chemspider
- 6 of 6 defined stereocentres
(11beta,16beta)-16-Chloro-11-ethoxy-3-hydroxyestra-1,3,5(10)-trien-17-one
O=C4[C@]3(C[C@H](OCC)[C@@H]2c1ccc(O)cc1CC[C@H]2[C@@H]3C[C@@H]4Cl)C
InChI=1S/C20H25ClO3/c1-3-24-17-10-20(2)15(9-16(21)19(20)23)14-6-4-11-8-12(22)5-7-13(11)18(14)17/h5,7-8,14-18,22H,3-4,6,9-10H2,1-2H3/t14-,15-,16-,17-,18+,20-/m0/s1
UFPKXMFJVQAKCT-IHEFFSNCSA-N
CSID:8218948, http://www.chemspider.com/Chemical-Structure.8218948.html (accessed 01:06, 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) = 3.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 445.15 (Adapted Stein & Brown method) Melting Pt (deg C): 186.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.23E-009 (Modified Grain method) Subcooled liquid VP: 1.1E-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): 39.02 log Kow used: 3.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.913 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.08E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.623E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.26 (KowWin est) Log Kaw used: -10.070 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.330 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1708 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9184 (months ) Biowin4 (Primary Survey Model) : 2.9610 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0448 Biowin6 (MITI Non-Linear Model): 0.0044 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9061 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): 1.47E-005 Pa (1.1E-007 mm Hg) Log Koa (Koawin est ): 13.330 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.205 Octanol/air (Koa) model: 5.25 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.881 Mackay model : 0.942 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 148.0303 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.867 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.912 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.588E+004 Log Koc: 4.201 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.813 (BCF = 65.07) log Kow used: 3.26 (estimated) Volatilization from Water: Henry LC: 2.08E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.258E+008 hours (2.191E+007 days) Half-Life from Model Lake : 5.735E+009 hours (2.39E+008 days) Removal In Wastewater Treatment: Total removal: 8.62 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.47 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 0.000113 1.73 1000 Water 9.76 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 0.46 1.3e+004 0 Persistence Time: 2.77e+003 hr
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