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Methyl 3-[(4-chloro-2-methoxy-5-methylphenyl)sulfamoyl]-2-thiophenecarboxylate
Cc1cc(c(cc1Cl)OC)NS(=O)(=O)c2ccsc2C(=O)OC
InChI=1S/C14H14ClNO5S2/c1-8-6-10(11(20-2)7-9(8)15)16-23(18,19)12-4-5-22-13(12)14(17)21-3/h4-7,16H,1-3H3
WKURRABTNYKURS-UHFFFAOYSA-N
CSID:16946365, http://www.chemspider.com/Chemical-Structure.16946365.html (accessed 12:39, May 21, 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) = 3.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.59 (Adapted Stein & Brown method) Melting Pt (deg C): 204.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.87E-010 (Modified Grain method) Subcooled liquid VP: 7.12E-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): 3.931 log Kow used: 3.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.0778 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.95E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.116E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.56 (KowWin est) Log Kaw used: -8.792 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.352 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7470 Biowin2 (Non-Linear Model) : 0.9283 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1692 (months ) Biowin4 (Primary Survey Model) : 3.3777 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2143 Biowin6 (MITI Non-Linear Model): 0.0189 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1290 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): 9.49E-006 Pa (7.12E-008 mm Hg) Log Koa (Koawin est ): 12.352 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.316 Octanol/air (Koa) model: 0.552 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.919 Mackay model : 0.962 Octanol/air (Koa) model: 0.978 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.2186 E-12 cm3/molecule-sec Half-Life = 0.332 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.984 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 543.1 Log Koc: 2.735 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.041 (BCF = 110) log Kow used: 3.56 (estimated) Volatilization from Water: Henry LC: 3.95E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.874E+007 hours (1.197E+006 days) Half-Life from Model Lake : 3.135E+008 hours (1.306E+007 days) Removal In Wastewater Treatment: Total removal: 14.47 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.27 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 0.00331 7.97 1000 Water 9.18 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.919 1.3e+004 0 Persistence Time: 2.81e+003 hr
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