Try beta.chemspider
- 5 of 5 defined stereocentres
(17beta)-3-Hydroxyestra-1,3,5(10)-trien-17-yl 4-methylbenzenesulfonate
Cc1ccc(cc1)S(=O)(=O)O[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCc5c4ccc(c5)O)C
InChI=1S/C25H30O4S/c1-16-3-7-19(8-4-16)30(27,28)29-24-12-11-23-22-9-5-17-15-18(26)6-10-20(17)21(22)13-14-25(23,24)2/h3-4,6-8,10,15,21-24,26H,5,9,11-14H2,1-2H3/t21-,22-,23+,24+,25+/m1/s1
FKBGHOIYIHEXNW-VAFBSOEGSA-N
CSID:217382, http://www.chemspider.com/Chemical-Structure.217382.html (accessed 19:13, Jun 5, 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) = 6.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 545.78 (Adapted Stein & Brown method) Melting Pt (deg C): 233.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.08E-012 (Modified Grain method) Subcooled liquid VP: 1.93E-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): 0.05512 log Kow used: 6.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0052982 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.100E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.04 (KowWin est) Log Kaw used: -9.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.349 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6404 Biowin2 (Non-Linear Model) : 0.1060 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8762 (months ) Biowin4 (Primary Survey Model) : 2.9130 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2552 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2216 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): 2.57E-008 Pa (1.93E-010 mm Hg) Log Koa (Koawin est ): 15.349 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 117 Octanol/air (Koa) model: 548 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 118.5539 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.083 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 : 2.063E+007 Log Koc: 7.314 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 = 3.952 (BCF = 8948) log Kow used: 6.04 (estimated) Volatilization from Water: Henry LC: 1.2E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.008E+008 hours (4.199E+006 days) Half-Life from Model Lake : 1.099E+009 hours (4.58E+007 days) Removal In Wastewater Treatment: Total removal: 92.32 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.55 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 0.0213 2.17 1000 Water 2.79 1.44e+003 1000 Soil 39 2.88e+003 1000 Sediment 58.2 1.3e+004 0 Persistence Time: 4.03e+003 hr
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