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Methyl {[2-({3-[(4-fluorophenyl)sulfonyl]propanoyl}amino)-3-thienyl]carbonyl}carbamate
O=C(c1c(scc1)NC(=O)CCS(=O)(=O)c2ccc(F)cc2)NC(=O)OC
InChI=1S/C16H15FN2O6S2/c1-25-16(22)19-14(21)12-6-8-26-15(12)18-13(20)7-9-27(23,24)11-4-2-10(17)3-5-11/h2-6,8H,7,9H2,1H3,(H,18,20)(H,19,21,22)
BOGGNZBSGJQBOS-UHFFFAOYSA-N
CSID:5862148, http://www.chemspider.com/Chemical-Structure.5862148.html (accessed 05:04, Jun 18, 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) = 0.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 665.86 (Adapted Stein & Brown method) Melting Pt (deg C): 290.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.55E-015 (Modified Grain method) Subcooled liquid VP: 1.36E-012 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): 652.9 log Kow used: 0.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 772.58 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.57E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.295E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.68 (KowWin est) Log Kaw used: -16.571 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.251 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0496 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8222 (months ) Biowin4 (Primary Survey Model) : 3.4687 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2282 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3320 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): 1.81E-010 Pa (1.36E-012 mm Hg) Log Koa (Koawin est ): 17.251 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.65E+004 Octanol/air (Koa) model: 4.38E+004 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 = 37.6934 E-12 cm3/molecule-sec Half-Life = 0.284 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.405 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 : 381.6 Log Koc: 2.582 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.658E-001 L/mol-sec Kb Half-Life at pH 8: 14.177 days Kb Half-Life at pH 7: 141.769 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.68 (estimated) Volatilization from Water: Henry LC: 6.57E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.814E+015 hours (7.559E+013 days) Half-Life from Model Lake : 1.979E+016 hours (8.246E+014 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 1.01e-005 6.81 1000 Water 46.2 1.44e+003 1000 Soil 53.7 2.88e+003 1000 Sediment 0.0942 1.3e+004 0 Persistence Time: 1.23e+003 hr
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