Try beta.chemspider
4-[(5-tert-butyl-2,3-dimethyl-phenyl)sulfonylamino]benzoic acid
Cc1cc(cc(c1C)S(=O)(=O)Nc2ccc(cc2)C(=O)O)C(C)(C)C
InChI=1S/C19H23NO4S/c1-12-10-15(19(3,4)5)11-17(13(12)2)25(23,24)20-16-8-6-14(7-9-16)18(21)22/h6-11,20H,1-5H3,(H,21,22)
OGLNQJYJSZKXKP-UHFFFAOYSA-N
CSID:1004239, http://www.chemspider.com/Chemical-Structure.1004239.html (accessed 19:53, Apr 29, 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) = 5.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 515.00 (Adapted Stein & Brown method) Melting Pt (deg C): 219.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.55E-011 (Modified Grain method) Subcooled liquid VP: 1.14E-008 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): 0.1025 log Kow used: 5.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.031624 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.47E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.431E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.52 (KowWin est) Log Kaw used: -9.221 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.741 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6777 Biowin2 (Non-Linear Model) : 0.4328 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1264 (months ) Biowin4 (Primary Survey Model) : 3.0435 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2148 Biowin6 (MITI Non-Linear Model): 0.0248 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7874 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): 1.52E-006 Pa (1.14E-008 mm Hg) Log Koa (Koawin est ): 14.741 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.97 Octanol/air (Koa) model: 135 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.986 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.0280 E-12 cm3/molecule-sec Half-Life = 0.534 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.409 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1839 Log Koc: 3.265 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: 5.52 (estimated) Volatilization from Water: Henry LC: 1.47E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.572E+007 hours (3.155E+006 days) Half-Life from Model Lake : 8.261E+008 hours (3.442E+007 days) Removal In Wastewater Treatment: Total removal: 88.53 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.78 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 0.00499 12.8 1000 Water 4.01 1.44e+003 1000 Soil 60.3 2.88e+003 1000 Sediment 35.7 1.3e+004 0 Persistence Time: 4.28e+003 hr
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