- 2 of 2 defined stereocentres
(2S,3R)-3-(4-Hydroxyphenyl)-2-{4-[2-(1-piperidinyl)ethoxy]phenyl}-2,3-dihydro-1,4-benzoxathiin-6-ol
c1cc(ccc1[C@@H]2[C@@H](Oc3ccc(cc3S2)O)c4ccc(cc4)OCCN5CCCCC5)O
InChI=1S/C27H29NO4S/c29-21-8-4-20(5-9-21)27-26(32-24-13-10-22(30)18-25(24)33-27)19-6-11-23(12-7-19)31-17-16-28-14-2-1-3-15-28/h4-13,18,26-27,29-30H,1-3,14-17H2/t26-,27+/m0/s1
TWZNCTCQAGRUGQ-RRPNLBNLSA-N
CSID:395335, http://www.chemspider.com/Chemical-Structure.395335.html (accessed 16:25, May 29, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 6.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 609.45 (Adapted Stein & Brown method) Melting Pt (deg C): 263.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.56E-016 (Modified Grain method) Subcooled liquid VP: 3.12E-013 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): 0.3492 log Kow used: 6.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.16442 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.16E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.321E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.01 (KowWin est) Log Kaw used: -18.324 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.334 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8170 Biowin2 (Non-Linear Model) : 0.6263 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9164 (months ) Biowin4 (Primary Survey Model) : 3.1245 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0354 Biowin6 (MITI Non-Linear Model): 0.0150 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2529 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): 4.16E-011 Pa (3.12E-013 mm Hg) Log Koa (Koawin est ): 24.334 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.21E+004 Octanol/air (Koa) model: 5.3E+011 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 = 362.4649 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.247 Min 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 : 3.576E+007 Log Koc: 7.553 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 = 3.927 (BCF = 8459) log Kow used: 6.01 (estimated) Volatilization from Water: Henry LC: 1.16E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.087E+017 hours (4.528E+015 days) Half-Life from Model Lake : 1.186E+018 hours (4.94E+016 days) Removal In Wastewater Treatment: Total removal: 92.20 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.43 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 1.57e-007 0.708 1000 Water 2.37 1.44e+003 1000 Soil 50.2 2.88e+003 1000 Sediment 47.5 1.3e+004 0 Persistence Time: 5.24e+003 hr
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