Try beta.chemspider
2-Hydroxy-6-methyl-3-(2-methyl-2-propanyl)-5-{[2-(trifluoromethyl)benzyl]sulfonyl}benzoic acid
Cc1c(cc(c(c1C(=O)O)O)C(C)(C)C)S(=O)(=O)Cc2ccccc2C(F)(F)F
InChI=1S/C20H21F3O5S/c1-11-15(9-14(19(2,3)4)17(24)16(11)18(25)26)29(27,28)10-12-7-5-6-8-13(12)20(21,22)23/h5-9,24H,10H2,1-4H3,(H,25,26)
STOMIRHERCGZMF-UHFFFAOYSA-N
CSID:10136788, http://www.chemspider.com/Chemical-Structure.10136788.html (accessed 15:03, Jun 16, 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) = 5.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 531.55 (Adapted Stein & Brown method) Melting Pt (deg C): 227.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.24E-012 (Modified Grain method) Subcooled liquid VP: 4.8E-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): 0.281 log Kow used: 5.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.03341 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Salicylic Acid-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.57E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.530E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.18 (KowWin est) Log Kaw used: -9.571 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.751 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1856 Biowin2 (Non-Linear Model) : 0.0014 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5923 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7778 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0206 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2468 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): 6.4E-008 Pa (4.8E-010 mm Hg) Log Koa (Koawin est ): 14.751 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 46.9 Octanol/air (Koa) model: 138 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.7684 E-12 cm3/molecule-sec Half-Life = 1.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.140 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 6.719E+004 Log Koc: 4.827 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 = 0.750 (BCF = 5.623) log Kow used: 5.18 (estimated) Volatilization from Water: Henry LC: 6.57E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.849E+008 hours (7.704E+006 days) Half-Life from Model Lake : 2.017E+009 hours (8.404E+007 days) Removal In Wastewater Treatment: Total removal: 82.65 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.94 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 0.0179 26.3 1000 Water 2.73 4.32e+003 1000 Soil 77.6 8.64e+003 1000 Sediment 19.6 3.89e+004 0 Persistence Time: 9.27e+003 hr
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