[6-Hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]{4-[2-(1-piperidinyl)ethoxy]phenyl}methanone
c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)OCCN5CCCCC5)O
InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
GZUITABIAKMVPG-UHFFFAOYSA-N
CSID:4859, http://www.chemspider.com/Chemical-Structure.4859.html (accessed 11:27, Oct 2, 2023)
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) = 6.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 664.81 (Adapted Stein & Brown method) Melting Pt (deg C): 289.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.29E-018 (Modified Grain method) Subcooled liquid VP: 6.32E-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): 0.2596 log Kow used: 6.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6576 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 : 3.44E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.750E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.09 (KowWin est) Log Kaw used: -18.852 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.942 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6872 Biowin2 (Non-Linear Model) : 0.0889 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9300 (months ) Biowin4 (Primary Survey Model) : 3.0107 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0523 Biowin6 (MITI Non-Linear Model): 0.0041 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8890 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): 8.43E-013 Pa (6.32E-015 mm Hg) Log Koa (Koawin est ): 24.942 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.56E+006 Octanol/air (Koa) model: 2.15E+012 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 = 243.7728 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.527 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 : 1.5E+007 Log Koc: 7.176 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 = 3.146 (BCF = 1400) log Kow used: 6.09 (estimated) Volatilization from Water: Henry LC: 3.44E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.704E+017 hours (1.543E+016 days) Half-Life from Model Lake : 4.041E+018 hours (1.684E+017 days) Removal In Wastewater Treatment: Total removal: 92.50 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.73 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 2.61e-006 1.05 1000 Water 2.19 1.44e+003 1000 Soil 49 2.88e+003 1000 Sediment 48.8 1.3e+004 0 Persistence Time: 5.37e+003 hr
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