4-Hydroxy-7-{2-[(2-{[3-(2-phenylethoxy)propyl]sulfonyl}ethyl)amino]ethyl}-1,3-benzothiazol-2(3H)-one
c1ccc(cc1)CCOCCCS(=O)(=O)CCNCCc2ccc(c3c2sc(=O)[nH]3)O
InChI=1S/C22H28N2O5S2/c25-19-8-7-18(21-20(19)24-22(26)30-21)9-11-23-12-16-31(27,28)15-4-13-29-14-10-17-5-2-1-3-6-17/h1-3,5-8,23,25H,4,9-16H2,(H,24,26)
DBCKRBGYGMVSTI-UHFFFAOYSA-N
CSID:159835, http://www.chemspider.com/Chemical-Structure.159835.html (accessed 14:03, Apr 19, 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) = 2.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 678.99 (Adapted Stein & Brown method) Melting Pt (deg C): 296.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.03E-017 (Modified Grain method) Subcooled liquid VP: 3.18E-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): 66.6 log Kow used: 2.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.3981 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.32E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.781E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.65 (KowWin est) Log Kaw used: -18.867 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.517 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7656 Biowin2 (Non-Linear Model) : 0.2618 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0702 (months ) Biowin4 (Primary Survey Model) : 3.3121 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3225 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3254 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): 4.24E-012 Pa (3.18E-014 mm Hg) Log Koa (Koawin est ): 21.517 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.08E+005 Octanol/air (Koa) model: 8.07E+008 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 = 171.6045 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.748 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 : 1919 Log Koc: 3.283 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 = 1.343 (BCF = 22) log Kow used: 2.65 (estimated) Volatilization from Water: Henry LC: 3.32E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.801E+017 hours (1.584E+016 days) Half-Life from Model Lake : 4.147E+018 hours (1.728E+017 days) Removal In Wastewater Treatment: Total removal: 3.60 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.50 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 1.13e-006 1.5 1000 Water 13.1 1.44e+003 1000 Soil 86.8 2.88e+003 1000 Sediment 0.151 1.3e+004 0 Persistence Time: 2.48e+003 hr
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