Try beta.chemspider
6-{[4-(3-Chlorophenyl)-1-piperazinyl]sulfonyl}-3-methyl-1,3-benzoxazol-2(3H)-one
Cn1c2ccc(cc2oc1=O)S(=O)(=O)N3CCN(CC3)c4cccc(c4)Cl
InChI=1S/C18H18ClN3O4S/c1-20-16-6-5-15(12-17(16)26-18(20)23)27(24,25)22-9-7-21(8-10-22)14-4-2-3-13(19)11-14/h2-6,11-12H,7-10H2,1H3
JYDXSXWRUCTXIG-UHFFFAOYSA-N
CSID:580541, http://www.chemspider.com/Chemical-Structure.580541.html (accessed 07:58, Jun 17, 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) = 2.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 560.21 (Adapted Stein & Brown method) Melting Pt (deg C): 240.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.69E-012 (Modified Grain method) Subcooled liquid VP: 7.95E-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): 23.53 log Kow used: 2.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1897 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.64E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.416E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.42 (KowWin est) Log Kaw used: -11.174 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.594 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2452 Biowin2 (Non-Linear Model) : 0.0024 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7897 (months ) Biowin4 (Primary Survey Model) : 2.9996 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4927 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8030 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): 1.06E-007 Pa (7.95E-010 mm Hg) Log Koa (Koawin est ): 13.594 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 28.3 Octanol/air (Koa) model: 9.64 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 334.5117 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.022 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.985000 E-17 cm3/molecule-sec Half-Life = 1.163 Days (at 7E11 mol/cm3) Half-Life = 27.923 Hrs 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 : 6254 Log Koc: 3.796 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 = 1.162 (BCF = 14.53) log Kow used: 2.42 (estimated) Volatilization from Water: Henry LC: 1.64E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.21E+009 hours (3.004E+008 days) Half-Life from Model Lake : 7.865E+010 hours (3.277E+009 days) Removal In Wastewater Treatment: Total removal: 2.89 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.79 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 0.00164 0.747 1000 Water 16.1 1.44e+003 1000 Soil 83.8 2.88e+003 1000 Sediment 0.119 1.3e+004 0 Persistence Time: 2.2e+003 hr
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