Try beta.chemspider
- 6 of 6 defined stereocentres
(16alpha,17alpha)-16,17-Epoxyestra-1,3,5(10)-trien-3-ol
C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C[C@@H]5[C@H]2O5)O
InChI=1S/C18H22O2/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16-17(18)20-16/h3,5,8,13-17,19H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17-,18+/m1/s1
XPXOJYZDBJGFEI-PNVOZDDCSA-N
CSID:84965, http://www.chemspider.com/Chemical-Structure.84965.html (accessed 09:59, Apr 26, 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) = 3.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 370.36 (Adapted Stein & Brown method) Melting Pt (deg C): 138.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.45E-007 (Modified Grain method) Subcooled liquid VP: 1.05E-005 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): 28.4 log Kow used: 3.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.1761 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.22E-009 atm-m3/mole Group Method: 2.50E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.332E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.97 (KowWin est) Log Kaw used: -7.302 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.272 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3127 Biowin2 (Non-Linear Model) : 0.0194 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2876 (weeks-months) Biowin4 (Primary Survey Model) : 3.1971 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1294 Biowin6 (MITI Non-Linear Model): 0.0278 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5659 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): 0.0014 Pa (1.05E-005 mm Hg) Log Koa (Koawin est ): 11.272 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00214 Octanol/air (Koa) model: 0.0459 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0718 Mackay model : 0.146 Octanol/air (Koa) model: 0.786 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 115.5687 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.111 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.109 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.152E+004 Log Koc: 4.499 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 5.077E-001 L/mol-sec Ka Half-Life at pH 7: 158.009 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.353 (BCF = 225.5) log Kow used: 3.97 (estimated) Volatilization from Water: Henry LC: 1.22E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.891E+005 hours (3.288E+004 days) Half-Life from Model Lake : 8.609E+006 hours (3.587E+005 days) Removal In Wastewater Treatment: Total removal: 28.71 percent Total biodegradation: 0.31 percent Total sludge adsorption: 28.40 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 0.00871 2.22 1000 Water 11.5 900 1000 Soil 85.9 1.8e+003 1000 Sediment 2.54 8.1e+003 0 Persistence Time: 1.77e+003 hr
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