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Ethyl 3-[(3,5-dimethoxyphenyl)sulfamoyl]-4-(4-methylphenyl)-2-thiophenecarboxylate
CCOC(=O)c1c(c(cs1)c2ccc(cc2)C)S(=O)(=O)Nc3cc(cc(c3)OC)OC
InChI=1S/C22H23NO6S2/c1-5-29-22(24)20-21(19(13-30-20)15-8-6-14(2)7-9-15)31(25,26)23-16-10-17(27-3)12-18(11-16)28-4/h6-13,23H,5H2,1-4H3
XEHNBHAPLXCWNS-UHFFFAOYSA-N
CSID:21095779, http://www.chemspider.com/Chemical-Structure.21095779.html (accessed 10:33, Aug 3, 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) = 5.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 598.39 (Adapted Stein & Brown method) Melting Pt (deg C): 258.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.28E-013 (Modified Grain method) Subcooled liquid VP: 8.13E-011 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): 0.04123 log Kow used: 5.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0095845 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.21E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.358E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.25 (KowWin est) Log Kaw used: -10.882 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.132 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0205 Biowin2 (Non-Linear Model) : 0.9963 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1283 (months ) Biowin4 (Primary Survey Model) : 3.4965 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2311 Biowin6 (MITI Non-Linear Model): 0.0189 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0160 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): 1.08E-008 Pa (8.13E-011 mm Hg) Log Koa (Koawin est ): 16.132 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 277 Octanol/air (Koa) model: 3.33E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.4569 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.631 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.629E+004 Log Koc: 4.212 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.344 (BCF = 2207) log Kow used: 5.25 (estimated) Volatilization from Water: Henry LC: 3.21E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.918E+009 hours (1.633E+008 days) Half-Life from Model Lake : 4.275E+010 hours (1.781E+009 days) Removal In Wastewater Treatment: Total removal: 84.19 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.47 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 0.011 1.26 1000 Water 6.07 1.44e+003 1000 Soil 62.4 2.88e+003 1000 Sediment 31.6 1.3e+004 0 Persistence Time: 3.08e+003 hr
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