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N-(4-Hydroxyphenyl)-3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonamide
Cn1c2ccc(cc2oc1=O)S(=O)(=O)Nc3ccc(cc3)O
InChI=1S/C14H12N2O5S/c1-16-12-7-6-11(8-13(12)21-14(16)18)22(19,20)15-9-2-4-10(17)5-3-9/h2-8,15,17H,1H3
YXLPAJIBEAIQRZ-UHFFFAOYSA-N
CSID:932567, http://www.chemspider.com/Chemical-Structure.932567.html (accessed 23:10, Jun 15, 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) = 1.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 515.98 (Adapted Stein & Brown method) Melting Pt (deg C): 220.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07E-011 (Modified Grain method) Subcooled liquid VP: 1.3E-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): 3609 log Kow used: 1.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 47617 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.87E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.250E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.16 (KowWin est) Log Kaw used: -12.801 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.961 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7904 Biowin2 (Non-Linear Model) : 0.5934 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5010 (weeks-months) Biowin4 (Primary Survey Model) : 3.6189 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1682 Biowin6 (MITI Non-Linear Model): 0.0053 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2349 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): 1.73E-007 Pa (1.3E-009 mm Hg) Log Koa (Koawin est ): 13.961 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 17.3 Octanol/air (Koa) model: 22.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 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 = 243.4210 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.527 Hrs 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 Reaction With Nitrate Radicals May Be Important! 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 : 927.5 Log Koc: 2.967 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 = 0.195 (BCF = 1.566) log Kow used: 1.16 (estimated) Volatilization from Water: Henry LC: 3.87E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.708E+011 hours (1.128E+010 days) Half-Life from Model Lake : 2.954E+012 hours (1.231E+011 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 4.81e-005 1.02 1000 Water 38.6 900 1000 Soil 61.3 1.8e+003 1000 Sediment 0.0848 8.1e+003 0 Persistence Time: 1.09e+003 hr
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