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Methyl 4-fluoro-3-[(2-methoxybenzyl)sulfamoyl]-1-benzothiophene-2-carboxylate
COc1ccccc1CNS(=O)(=O)c2c3c(cccc3sc2C(=O)OC)F
InChI=1S/C18H16FNO5S2/c1-24-13-8-4-3-6-11(13)10-20-27(22,23)17-15-12(19)7-5-9-14(15)26-16(17)18(21)25-2/h3-9,20H,10H2,1-2H3
NXXHGDLFTODTBI-UHFFFAOYSA-N
CSID:20401293, http://www.chemspider.com/Chemical-Structure.20401293.html (accessed 04:20, Aug 5, 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) = 3.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.12 (Adapted Stein & Brown method) Melting Pt (deg C): 228.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.61E-011 (Modified Grain method) Subcooled liquid VP: 3.95E-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): 2.016 log Kow used: 3.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7931 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.77E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.975E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.66 (KowWin est) Log Kaw used: -10.140 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.800 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0487 Biowin2 (Non-Linear Model) : 0.0009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9695 (months ) Biowin4 (Primary Survey Model) : 3.5765 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0530 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3515 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): 5.27E-007 Pa (3.95E-009 mm Hg) Log Koa (Koawin est ): 13.800 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.7 Octanol/air (Koa) model: 15.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.0439 E-12 cm3/molecule-sec Half-Life = 0.289 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.465 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.152E+004 Log Koc: 4.499 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 = 2.116 (BCF = 130.5) log Kow used: 3.66 (estimated) Volatilization from Water: Henry LC: 1.77E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.693E+008 hours (2.789E+007 days) Half-Life from Model Lake : 7.302E+009 hours (3.042E+008 days) Removal In Wastewater Treatment: Total removal: 17.21 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.00 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 0.0028 6.93 1000 Water 9.02 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 1.16 1.3e+004 0 Persistence Time: 2.83e+003 hr
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