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Ethyl 4,5-dimethyl-2-{[(4-methylphenyl)sulfonyl]amino}-3-thiophenecarboxylate
CCOC(=O)c1c(c(sc1NS(=O)(=O)c2ccc(cc2)C)C)C
InChI=1S/C16H19NO4S2/c1-5-21-16(18)14-11(3)12(4)22-15(14)17-23(19,20)13-8-6-10(2)7-9-13/h6-9,17H,5H2,1-4H3
QDCDAHOTAMZQPS-UHFFFAOYSA-N
CSID:245427, http://www.chemspider.com/Chemical-Structure.245427.html (accessed 04:16, 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) = 4.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 476.04 (Adapted Stein & Brown method) Melting Pt (deg C): 201.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.51E-009 (Modified Grain method) Subcooled liquid VP: 1.1E-007 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): 0.991 log Kow used: 4.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.78182 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.46E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.086E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.42 (KowWin est) Log Kaw used: -7.224 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.644 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9175 Biowin2 (Non-Linear Model) : 0.9781 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3337 (weeks-months) Biowin4 (Primary Survey Model) : 3.3612 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2114 Biowin6 (MITI Non-Linear Model): 0.0329 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5427 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): 1.47E-005 Pa (1.1E-007 mm Hg) Log Koa (Koawin est ): 11.644 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.205 Octanol/air (Koa) model: 0.108 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.881 Mackay model : 0.942 Octanol/air (Koa) model: 0.896 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 202.0697 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.635 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.912 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2279 Log Koc: 3.358 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 = 2.704 (BCF = 505.6) log Kow used: 4.42 (estimated) Volatilization from Water: Henry LC: 1.46E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.539E+005 hours (3.141E+004 days) Half-Life from Model Lake : 8.225E+006 hours (3.427E+005 days) Removal In Wastewater Treatment: Total removal: 51.76 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.27 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 0.034 1.27 1000 Water 13.8 900 1000 Soil 77.5 1.8e+003 1000 Sediment 8.63 8.1e+003 0 Persistence Time: 1.35e+003 hr
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