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Methyl 4-chloro-2-({[2-methyl-5-(2-methyl-2-propanyl)phenyl]sulfonyl}amino)benzoate
Cc1ccc(cc1S(=O)(=O)Nc2cc(ccc2C(=O)OC)Cl)C(C)(C)C
InChI=1S/C19H22ClNO4S/c1-12-6-7-13(19(2,3)4)10-17(12)26(23,24)21-16-11-14(20)8-9-15(16)18(22)25-5/h6-11,21H,1-5H3
ILGSZXGYHWQRPZ-UHFFFAOYSA-N
CSID:1860158, http://www.chemspider.com/Chemical-Structure.1860158.html (accessed 21:08, Jul 8, 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) = 5.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 489.03 (Adapted Stein & Brown method) Melting Pt (deg C): 207.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.04E-010 (Modified Grain method) Subcooled liquid VP: 5.19E-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): 0.05699 log Kow used: 5.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.049604 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.17E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.521E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.57 (KowWin est) Log Kaw used: -6.887 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.457 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4216 Biowin2 (Non-Linear Model) : 0.1551 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9709 (months ) Biowin4 (Primary Survey Model) : 3.1182 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0443 Biowin6 (MITI Non-Linear Model): 0.0056 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9912 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): 6.92E-006 Pa (5.19E-008 mm Hg) Log Koa (Koawin est ): 12.457 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.434 Octanol/air (Koa) model: 0.703 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.94 Mackay model : 0.972 Octanol/air (Koa) model: 0.983 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.8020 E-12 cm3/molecule-sec Half-Life = 0.906 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.875 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9837 Log Koc: 3.993 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.276E-001 L/mol-sec Kb Half-Life at pH 8: 62.876 days Kb Half-Life at pH 7: 1.721 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.588 (BCF = 3871) log Kow used: 5.57 (estimated) Volatilization from Water: Henry LC: 3.17E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.675E+005 hours (1.531E+004 days) Half-Life from Model Lake : 4.009E+006 hours (1.67E+005 days) Removal In Wastewater Treatment: Total removal: 89.10 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.35 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 0.0844 21.8 1000 Water 4.17 1.44e+003 1000 Soil 55 2.88e+003 1000 Sediment 40.7 1.3e+004 0 Persistence Time: 3.86e+003 hr
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