5-Chloro-3-[2-(4-hydroxy-1-piperidinyl)-2-oxoethyl]-1,3-benzothiazol-2(3H)-one
c1cc2c(cc1Cl)n(c(=O)s2)CC(=O)N3CCC(CC3)O
InChI=1S/C14H15ClN2O3S/c15-9-1-2-12-11(7-9)17(14(20)21-12)8-13(19)16-5-3-10(18)4-6-16/h1-2,7,10,18H,3-6,8H2
GCENVBXOZRJYGL-UHFFFAOYSA-N
CSID:2339884, http://www.chemspider.com/Chemical-Structure.2339884.html (accessed 20:13, 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) = 1.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 500.70 (Adapted Stein & Brown method) Melting Pt (deg C): 212.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.78E-012 (Modified Grain method) Subcooled liquid VP: 1.78E-010 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): 934.4 log Kow used: 1.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 37614 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.64E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.191E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.12 (KowWin est) Log Kaw used: -9.827 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.947 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9290 Biowin2 (Non-Linear Model) : 0.7915 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3629 (weeks-months) Biowin4 (Primary Survey Model) : 3.8041 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1446 Biowin6 (MITI Non-Linear Model): 0.0197 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2489 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): 2.37E-008 Pa (1.78E-010 mm Hg) Log Koa (Koawin est ): 10.947 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 126 Octanol/air (Koa) model: 0.0217 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.635 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 128.9438 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.995 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.290830 E-17 cm3/molecule-sec Half-Life = 3.940 Days (at 7E11 mol/cm3) Half-Life = 94.571 Hrs 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 : 78.26 Log Koc: 1.894 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 = 0.166 (BCF = 1.466) log Kow used: 1.12 (estimated) Volatilization from Water: Henry LC: 3.64E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.908E+008 hours (1.212E+007 days) Half-Life from Model Lake : 3.172E+009 hours (1.322E+008 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 0.0895 1.95 1000 Water 43.9 900 1000 Soil 56 1.8e+003 1000 Sediment 0.0953 8.1e+003 0 Persistence Time: 758 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight