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5-Chloro-3-[2-oxo-2-(1-piperazinyl)ethyl]-1,3-benzothiazol-2(3H)-one
c1cc2c(cc1Cl)n(c(=O)s2)CC(=O)N3CCNCC3
InChI=1S/C13H14ClN3O2S/c14-9-1-2-11-10(7-9)17(13(19)20-11)8-12(18)16-5-3-15-4-6-16/h1-2,7,15H,3-6,8H2
RPRUIZPTDDIOHH-UHFFFAOYSA-N
CSID:148240, http://www.chemspider.com/Chemical-Structure.148240.html (accessed 02:06, May 6, 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) = 0.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.08 (Adapted Stein & Brown method) Melting Pt (deg C): 204.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.2E-010 (Modified Grain method) Subcooled liquid VP: 7.33E-008 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): 2772 log Kow used: 0.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.1487e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.28E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.362E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.68 (KowWin est) Log Kaw used: -9.281 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.961 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9312 Biowin2 (Non-Linear Model) : 0.8233 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2605 (weeks-months) Biowin4 (Primary Survey Model) : 3.7396 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0490 Biowin6 (MITI Non-Linear Model): 0.0096 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2438 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): 9.77E-006 Pa (7.33E-008 mm Hg) Log Koa (Koawin est ): 9.961 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.307 Octanol/air (Koa) model: 0.00224 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.917 Mackay model : 0.961 Octanol/air (Koa) model: 0.152 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.0732 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.642 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): 0.939 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 901.6 Log Koc: 2.955 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 = 0.500 (BCF = 3.162) log Kow used: 0.68 (estimated) Volatilization from Water: Henry LC: 1.28E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.077E+007 hours (3.365E+006 days) Half-Life from Model Lake : 8.811E+008 hours (3.671E+007 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.00289 1.27 1000 Water 43.6 900 1000 Soil 56.3 1.8e+003 1000 Sediment 0.0877 8.1e+003 0 Persistence Time: 995 hr
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