2-Hydroxy-5-{[(4-methylphenyl)sulfonyl]oxy}benzoic acid
Cc1ccc(cc1)S(=O)(=O)Oc2ccc(c(c2)C(=O)O)O
InChI=1S/C14H12O6S/c1-9-2-5-11(6-3-9)21(18,19)20-10-4-7-13(15)12(8-10)14(16)17/h2-8,15H,1H3,(H,16,17)
SUIZGJQUGIKGRX-UHFFFAOYSA-N
CSID:2305569, http://www.chemspider.com/Chemical-Structure.2305569.html (accessed 05:11, Apr 20, 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) = 3.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 493.78 (Adapted Stein & Brown method) Melting Pt (deg C): 209.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.78E-011 (Modified Grain method) Subcooled liquid VP: 5.28E-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): 27.52 log Kow used: 3.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.7586 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Phenols-acid Salicylic Acid-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.67E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.520E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.72 (KowWin est) Log Kaw used: -10.450 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.170 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9481 Biowin2 (Non-Linear Model) : 0.9268 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5873 (weeks-months) Biowin4 (Primary Survey Model) : 3.3818 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3351 Biowin6 (MITI Non-Linear Model): 0.0917 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1426 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): 7.04E-007 Pa (5.28E-009 mm Hg) Log Koa (Koawin est ): 14.170 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.26 Octanol/air (Koa) model: 36.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.5586 E-12 cm3/molecule-sec Half-Life = 0.852 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.220 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1510 Log Koc: 3.179 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 = 0.500 (BCF = 3.162) log Kow used: 3.72 (estimated) Volatilization from Water: Henry LC: 8.67E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.186E+009 hours (4.941E+007 days) Half-Life from Model Lake : 1.294E+010 hours (5.39E+008 days) Removal In Wastewater Treatment: Total removal: 19.08 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.85 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 0.00148 20.4 1000 Water 11.3 900 1000 Soil 87.3 1.8e+003 1000 Sediment 1.38 8.1e+003 0 Persistence Time: 1.86e+003 hr
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