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Butyl 5-{[(4-methoxyphenyl)sulfonyl]amino}-2-methyl-1-benzofuran-3-carboxylate
CCCCOC(=O)c1c(oc2c1cc(cc2)NS(=O)(=O)c3ccc(cc3)OC)C
InChI=1S/C21H23NO6S/c1-4-5-12-27-21(23)20-14(2)28-19-11-6-15(13-18(19)20)22-29(24,25)17-9-7-16(26-3)8-10-17/h6-11,13,22H,4-5,12H2,1-3H3
UUOCCGPYFOUFQU-UHFFFAOYSA-N
CSID:4238826, http://www.chemspider.com/Chemical-Structure.4238826.html (accessed 07:29, May 17, 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) = 5.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 544.73 (Adapted Stein & Brown method) Melting Pt (deg C): 233.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.13E-011 (Modified Grain method) Subcooled liquid VP: 1.99E-009 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): 0.1022 log Kow used: 5.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.031925 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.23E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.074E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.11 (KowWin est) Log Kaw used: -9.040 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.150 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0180 Biowin2 (Non-Linear Model) : 0.9971 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5822 (weeks-months) Biowin4 (Primary Survey Model) : 3.7520 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2572 Biowin6 (MITI Non-Linear Model): 0.0362 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2527 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): 2.65E-007 Pa (1.99E-009 mm Hg) Log Koa (Koawin est ): 14.150 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.3 Octanol/air (Koa) model: 34.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 118.1092 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.087 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.369E+005 Log Koc: 5.137 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.204E-002 L/mol-sec Kb Half-Life at pH 8: 250.370 days Kb Half-Life at pH 7: 6.855 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.238 (BCF = 1730) log Kow used: 5.11 (estimated) Volatilization from Water: Henry LC: 2.23E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.364E+007 hours (2.235E+006 days) Half-Life from Model Lake : 5.852E+008 hours (2.438E+007 days) Removal In Wastewater Treatment: Total removal: 80.90 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.20 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 0.0358 2.17 1000 Water 9.26 900 1000 Soil 63.9 1.8e+003 1000 Sediment 26.8 8.1e+003 0 Persistence Time: 1.8e+003 hr
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