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2-[2-(2-Naphthyl)-2-oxoethyl]-1,2-benzothiazol-3(2H)-one 1,1-dioxide
O=C2c1ccccc1S(=O)(=O)N2CC(=O)c4cc3ccccc3cc4
InChI=1S/C19H13NO4S/c21-17(15-10-9-13-5-1-2-6-14(13)11-15)12-20-19(22)16-7-3-4-8-18(16)25(20,23)24/h1-11H,12H2
SNHVYTASQNOIGA-UHFFFAOYSA-N
CSID:7815669, http://www.chemspider.com/Chemical-Structure.7815669.html (accessed 18:48, Jul 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) = 3.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 557.04 (Adapted Stein & Brown method) Melting Pt (deg C): 239.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.64E-012 (Modified Grain method) Subcooled liquid VP: 9.6E-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): 0.6253 log Kow used: 3.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.68145 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiazolinone (iso-) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.01E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.431E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.44 (KowWin est) Log Kaw used: -10.543 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.983 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5871 Biowin2 (Non-Linear Model) : 0.0806 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4002 (weeks-months) Biowin4 (Primary Survey Model) : 3.3186 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0757 Biowin6 (MITI Non-Linear Model): 0.0065 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5795 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): 1.28E-007 Pa (9.6E-010 mm Hg) Log Koa (Koawin est ): 13.983 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 23.4 Octanol/air (Koa) model: 23.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.9424 E-12 cm3/molecule-sec Half-Life = 0.282 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.383 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3327 Log Koc: 3.522 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 = 1.108 (BCF = 12.82) log Kow used: 3.44 (estimated) Volatilization from Water: Henry LC: 7.01E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.566E+009 hours (6.523E+007 days) Half-Life from Model Lake : 1.708E+010 hours (7.116E+008 days) Removal In Wastewater Treatment: Total removal: 11.74 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.56 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 0.0074 6.77 1000 Water 11.9 900 1000 Soil 87.4 1.8e+003 1000 Sediment 0.747 8.1e+003 0 Persistence Time: 1.8e+003 hr
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