- 5 of 5 defined stereocentres
2-({[(17beta)-17-Hydroxyestra-1,3,5(10)-trien-3-yl]oxy}methyl)-1,2-benzothiazol-3(2H)-one 1,1-dioxide
C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)OCN5C(=O)c6ccccc6S5(=O)=O
InChI=1S/C26H29NO5S/c1-26-13-12-19-18-9-7-17(14-16(18)6-8-20(19)22(26)10-11-24(26)28)32-15-27-25(29)21-4-2-3-5-23(21)33(27,30)31/h2-5,7,9,14,19-20,22,24,28H,6,8,10-13,15H2,1H3/t19-,20-,22+,24+,26+/m1/s1
QNUCLUWOICXPIY-QETBJLDASA-N
CSID:154944, http://www.chemspider.com/Chemical-Structure.154944.html (accessed 15:31, Mar 28, 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) = 4.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 638.06 (Adapted Stein & Brown method) Melting Pt (deg C): 277.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.51E-017 (Modified Grain method) Subcooled liquid VP: 9.14E-015 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): 0.006959 log Kow used: 4.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0030439 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiazolinone (iso-) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.51E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.335E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.88 (KowWin est) Log Kaw used: -12.209 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.089 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7410 Biowin2 (Non-Linear Model) : 0.3028 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9059 (months ) Biowin4 (Primary Survey Model) : 3.0892 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0771 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5938 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): 1.22E-012 Pa (9.14E-015 mm Hg) Log Koa (Koawin est ): 17.089 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.46E+006 Octanol/air (Koa) model: 3.01E+004 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 = 125.9746 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.019 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 4.362E+004 Log Koc: 4.640 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 = 3.058 (BCF = 1144) log Kow used: 4.88 (estimated) Volatilization from Water: Henry LC: 1.51E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.384E+010 hours (3.493E+009 days) Half-Life from Model Lake : 9.146E+011 hours (3.811E+010 days) Removal In Wastewater Treatment: Total removal: 73.54 percent Total biodegradation: 0.65 percent Total sludge adsorption: 72.89 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 0.0404 2.04 1000 Water 9.4 1.44e+003 1000 Soil 68.5 2.88e+003 1000 Sediment 22 1.3e+004 0 Persistence Time: 2.17e+003 hr
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