Try beta.chemspider
- 6 of 6 defined stereocentres
(17beta)-10-Chloro-17-hydroxyestra-1,4-dien-3-one
Cl[C@]/14/C=C\C(=O)\C=C\1CC[C@@H]2[C@@H]4CC[C@@]3([C@@H](O)CC[C@@H]23)C
InChI=1S/C18H23ClO2/c1-17-8-7-15-13(14(17)4-5-16(17)21)3-2-11-10-12(20)6-9-18(11,15)19/h6,9-10,13-16,21H,2-5,7-8H2,1H3/t13-,14-,15-,16-,17-,18+/m0/s1
OQHIUMQKNYTNLJ-UGDFAFBOSA-N
CSID:9209314, http://www.chemspider.com/Chemical-Structure.9209314.html (accessed 23:38, May 21, 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) = 2.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 398.37 (Adapted Stein & Brown method) Melting Pt (deg C): 152.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.04E-008 (Modified Grain method) Subcooled liquid VP: 2.07E-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): 142.3 log Kow used: 2.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 49.439 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.39E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.951E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.82 (KowWin est) Log Kaw used: -7.746 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.566 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2878 Biowin2 (Non-Linear Model) : 0.0025 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0612 (months ) Biowin4 (Primary Survey Model) : 3.1048 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4016 Biowin6 (MITI Non-Linear Model): 0.0346 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9686 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): 2.76E-005 Pa (2.07E-007 mm Hg) Log Koa (Koawin est ): 10.566 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.109 Octanol/air (Koa) model: 0.00904 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.797 Mackay model : 0.897 Octanol/air (Koa) model: 0.42 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 64.6290 E-12 cm3/molecule-sec Half-Life = 0.165 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.986 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): 0.847 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1401 Log Koc: 3.147 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 = 1.469 (BCF = 29.46) log Kow used: 2.82 (estimated) Volatilization from Water: Henry LC: 4.39E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.336E+006 hours (9.734E+004 days) Half-Life from Model Lake : 2.549E+007 hours (1.062E+006 days) Removal In Wastewater Treatment: Total removal: 4.42 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.31 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 0.0115 3.34 1000 Water 12.4 1.44e+003 1000 Soil 87.4 2.88e+003 1000 Sediment 0.205 1.3e+004 0 Persistence Time: 2.39e+003 hr
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