Try beta.chemspider
- 5 of 6 defined stereocentres
(17beta)-17-(1,4-Dioxan-2-yloxy)estra-1,3,5(10)-trien-3-ol
C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2OC5COCCO5)O
InChI=1S/C22H30O4/c1-22-9-8-17-16-5-3-15(23)12-14(16)2-4-18(17)19(22)6-7-20(22)26-21-13-24-10-11-25-21/h3,5,12,17-21,23H,2,4,6-11,13H2,1H3/t17-,18-,19+,20+,21?,22+/m1/s1
JVZARWLJXSUUKY-GQTGZYIQSA-N
CSID:60430, http://www.chemspider.com/Chemical-Structure.60430.html (accessed 21:03, Apr 23, 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) = 3.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 448.88 (Adapted Stein & Brown method) Melting Pt (deg C): 188.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.69E-009 (Modified Grain method) Subcooled liquid VP: 8.74E-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): 9.398 log Kow used: 3.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24.745 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.68E-012 atm-m3/mole Group Method: 3.54E-015 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.482E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.92 (KowWin est) Log Kaw used: -9.718 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.638 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4240 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0755 (months ) Biowin4 (Primary Survey Model) : 3.0505 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0509 Biowin6 (MITI Non-Linear Model): 0.0047 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5605 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): 1.17E-005 Pa (8.74E-008 mm Hg) Log Koa (Koawin est ): 13.638 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.257 Octanol/air (Koa) model: 10.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.903 Mackay model : 0.954 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 157.2299 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.816 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.928 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3598 Log Koc: 3.556 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 = 2.318 (BCF = 208.2) log Kow used: 3.92 (estimated) Volatilization from Water: Henry LC: 4.68E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.369E+008 hours (9.869E+006 days) Half-Life from Model Lake : 2.584E+009 hours (1.077E+008 days) Removal In Wastewater Treatment: Total removal: 26.55 percent Total biodegradation: 0.29 percent Total sludge adsorption: 26.26 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 0.000301 1.63 1000 Water 8.62 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 2.13 1.3e+004 0 Persistence Time: 2.9e+003 hr
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