- Double-bond stereo
- 3 of 6 defined stereocentres
(1R,3R,7Z)-17-{(1R)-1-[(2-Ethyl-2-hydroxybutyl)sulfanyl]ethyl}-2-methyl-9,10-secoestra-5,7,16-triene-1,2,3-triol
CCC(CC)(CS[C@H](C)C1=CCC\2C1(CCC/C2=C/C=C3C[C@H](C([C@@H](C3)O)(C)O)O)C)O
InChI=1S/C27H44O4S/c1-6-27(31,7-2)17-32-18(3)21-12-13-22-20(9-8-14-25(21,22)4)11-10-19-15-23(28)26(5,30)24(29)16-19/h10-12,18,22-24,28-31H,6-9,13-17H2,1-5H3/b19-10-,20-11-/t18-,22?,23-,24-,25?,26?/m1/s1
QTIVANCGWUMBSQ-GSULKYMESA-N
CSID:10027958, http://www.chemspider.com/Chemical-Structure.10027958.html (accessed 01:45, Apr 20, 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) = 6.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 575.25 (Adapted Stein & Brown method) Melting Pt (deg C): 247.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.28E-016 (Modified Grain method) Subcooled liquid VP: 5.99E-014 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): 0.005944 log Kow used: 6.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.681 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.31E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.345E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.21 (KowWin est) Log Kaw used: -8.271 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.481 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2920 Biowin2 (Non-Linear Model) : 0.0015 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8558 (months ) Biowin4 (Primary Survey Model) : 2.9759 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1287 Biowin6 (MITI Non-Linear Model): 0.0051 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2091 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): 7.99E-012 Pa (5.99E-014 mm Hg) Log Koa (Koawin est ): 14.481 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.76E+005 Octanol/air (Koa) model: 74.3 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 = 472.6192 E-12 cm3/molecule-sec Half-Life = 0.023 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.295 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1007.393738 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.638 Min 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 : 3.48E+005 Log Koc: 5.542 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 = 4.084 (BCF = 1.214e+004) log Kow used: 6.21 (estimated) Volatilization from Water: Henry LC: 1.31E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.635E+006 hours (4.014E+005 days) Half-Life from Model Lake : 1.051E+008 hours (4.379E+006 days) Removal In Wastewater Treatment: Total removal: 92.87 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.10 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 0.00031 0.026 1000 Water 2.46 1.44e+003 1000 Soil 34.4 2.88e+003 1000 Sediment 63.1 1.3e+004 0 Persistence Time: 4.03e+003 hr
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