Try beta.chemspider
- 5 of 5 defined stereocentres
(17beta)-3-Methoxyestra-1,3,5(10)-trien-17-ol
C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)OC
InChI=1S/C19H26O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-18,20H,3,5,7-10H2,1-2H3/t15-,16-,17+,18+,19+/m1/s1
ULAADVBNYHGIBP-GFEQUFNTSA-N
CSID:215428, http://www.chemspider.com/Chemical-Structure.215428.html (accessed 04:06, May 8, 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) = 4.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 384.29 (Adapted Stein & Brown method) Melting Pt (deg C): 139.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.69E-008 (Modified Grain method) Subcooled liquid VP: 5.33E-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): 6.784 log Kow used: 4.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.87162 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.07E-008 atm-m3/mole Group Method: 9.30E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.050E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.50 (KowWin est) Log Kaw used: -6.072 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.572 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8272 Biowin2 (Non-Linear Model) : 0.8505 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3063 (weeks-months) Biowin4 (Primary Survey Model) : 3.3506 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3800 Biowin6 (MITI Non-Linear Model): 0.1563 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3177 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): 7.11E-005 Pa (5.33E-007 mm Hg) Log Koa (Koawin est ): 10.572 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0422 Octanol/air (Koa) model: 0.00916 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.604 Mackay model : 0.772 Octanol/air (Koa) model: 0.423 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 88.0649 E-12 cm3/molecule-sec Half-Life = 0.121 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.457 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.688 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7046 Log Koc: 3.848 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 = 2.768 (BCF = 586.2) log Kow used: 4.50 (estimated) Volatilization from Water: Henry LC: 9.3E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.065E+005 hours (4439 days) Half-Life from Model Lake : 1.162E+006 hours (4.844E+004 days) Removal In Wastewater Treatment: Total removal: 56.03 percent Total biodegradation: 0.52 percent Total sludge adsorption: 55.51 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 0.0639 2.92 1000 Water 13 900 1000 Soil 77.2 1.8e+003 1000 Sediment 9.73 8.1e+003 0 Persistence Time: 1.44e+003 hr
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