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2-(4-Benzoylphenoxy)-N-[6-(methylsulfonyl)-1,3-benzothiazol-2-yl]acetamide
CS(=O)(=O)c1ccc2c(c1)sc(n2)NC(=O)COc3ccc(cc3)C(=O)c4ccccc4
InChI=1S/C23H18N2O5S2/c1-32(28,29)18-11-12-19-20(13-18)31-23(24-19)25-21(26)14-30-17-9-7-16(8-10-17)22(27)15-5-3-2-4-6-15/h2-13H,14H2,1H3,(H,24,25,26)
VLPMEVUPAIQVJQ-UHFFFAOYSA-N
CSID:1828832, http://www.chemspider.com/Chemical-Structure.1828832.html (accessed 04:34, 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) = 3.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 696.43 (Adapted Stein & Brown method) Melting Pt (deg C): 304.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.56E-016 (Modified Grain method) Subcooled liquid VP: 2.08E-013 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): 1.253 log Kow used: 3.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.913 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.643E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.48 (KowWin est) Log Kaw used: -19.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.827 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0024 Biowin2 (Non-Linear Model) : 0.9352 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0554 (months ) Biowin4 (Primary Survey Model) : 3.4399 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0877 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9262 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): 2.77E-011 Pa (2.08E-013 mm Hg) Log Koa (Koawin est ): 22.827 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.08E+005 Octanol/air (Koa) model: 1.65E+010 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 = 29.4457 E-12 cm3/molecule-sec Half-Life = 0.363 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.359 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.142E+005 Log Koc: 5.058 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 = 1.138 (BCF = 13.75) log Kow used: 3.48 (estimated) Volatilization from Water: Henry LC: 1.1E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.15E+018 hours (4.79E+016 days) Half-Life from Model Lake : 1.254E+019 hours (5.226E+017 days) Removal In Wastewater Treatment: Total removal: 12.58 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.40 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 5.29e-008 8.72 1000 Water 9.24 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.756 1.3e+004 0 Persistence Time: 2.83e+003 hr
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