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2-(2-Naphthylsulfonyl)-3-phenyl-1,2-oxazol-5(2H)-one
c1ccc(cc1)c2cc(=O)on2S(=O)(=O)c3ccc4ccccc4c3
InChI=1S/C19H13NO4S/c21-19-13-18(15-7-2-1-3-8-15)20(24-19)25(22,23)17-11-10-14-6-4-5-9-16(14)12-17/h1-13H
STKZTELQLZNCBT-UHFFFAOYSA-N
CSID:2048248, http://www.chemspider.com/Chemical-Structure.2048248.html (accessed 18:19, 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) = 1.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 549.03 (Adapted Stein & Brown method) Melting Pt (deg C): 235.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.29E-012 (Modified Grain method) Subcooled liquid VP: 1.54E-009 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): 148.7 log Kow used: 1.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.236 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.93E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.578E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.89 (KowWin est) Log Kaw used: -8.103 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.993 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7084 Biowin2 (Non-Linear Model) : 0.4547 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4447 (weeks-months) Biowin4 (Primary Survey Model) : 3.3457 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2284 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1644 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): 2.05E-007 Pa (1.54E-009 mm Hg) Log Koa (Koawin est ): 9.993 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 14.6 Octanol/air (Koa) model: 0.00242 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.162 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.7002 E-12 cm3/molecule-sec Half-Life = 0.433 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.196 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 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 : 6.432E+004 Log Koc: 4.808 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 = 0.753 (BCF = 5.662) log Kow used: 1.89 (estimated) Volatilization from Water: Henry LC: 1.93E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.687E+006 hours (2.369E+005 days) Half-Life from Model Lake : 6.203E+007 hours (2.585E+006 days) Removal In Wastewater Treatment: Total removal: 2.16 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.06 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 0.203 5.79 1000 Water 29.7 900 1000 Soil 69.9 1.8e+003 1000 Sediment 0.102 8.1e+003 0 Persistence Time: 944 hr
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