Try beta.chemspider
- 5 of 5 defined stereocentres
(17beta)-3-Hydroxyestra-1,3,5(10)-trien-17-yl hydrogen sulfate
C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2OS(=O)(=O)O)O
InChI=1S/C18H24O5S/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)23-24(20,21)22/h3,5,10,14-17,19H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,17+,18+/m1/s1
JSUDNGPWAXYETN-ZBRFXRBCSA-N
CSID:59802, http://www.chemspider.com/Chemical-Structure.59802.html (accessed 21:57, 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) = 1.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 502.02 (Adapted Stein & Brown method) Melting Pt (deg C): 213.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.6E-012 (Modified Grain method) Subcooled liquid VP: 1.62E-010 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): 989.1 log Kow used: 1.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 89750 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.502E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.59 (KowWin est) Log Kaw used: -11.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.937 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6210 Biowin2 (Non-Linear Model) : 0.1602 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1149 (months ) Biowin4 (Primary Survey Model) : 3.0884 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1090 Biowin6 (MITI Non-Linear Model): 0.0043 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4682 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): 2.16E-008 Pa (1.62E-010 mm Hg) Log Koa (Koawin est ): 12.937 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 139 Octanol/air (Koa) model: 2.12 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 117.4696 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.093 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.247E+005 Log Koc: 5.720 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 = 0.500 (BCF = 3.162) log Kow used: 1.59 (estimated) Volatilization from Water: Henry LC: 1.1E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.992E+009 hours (4.164E+008 days) Half-Life from Model Lake : 1.09E+011 hours (4.542E+009 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 0.0069 2.19 1000 Water 33 1.44e+003 1000 Soil 66.9 2.88e+003 1000 Sediment 0.0896 1.3e+004 0 Persistence Time: 1.49e+003 hr
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