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2-Oxo-2-[(3-sulfamoylphenyl)amino]ethyl 4-oxo-4-(2-thienyl)butanoate
c1cc(cc(c1)S(=O)(=O)N)NC(=O)COC(=O)CCC(=O)c2cccs2
InChI=1S/C16H16N2O6S2/c17-26(22,23)12-4-1-3-11(9-12)18-15(20)10-24-16(21)7-6-13(19)14-5-2-8-25-14/h1-5,8-9H,6-7,10H2,(H,18,20)(H2,17,22,23)
AGFGBBIJDKCVBW-UHFFFAOYSA-N
CSID:4188500, http://www.chemspider.com/Chemical-Structure.4188500.html (accessed 12:58, Apr 23, 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) = 1.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 604.04 (Adapted Stein & Brown method) Melting Pt (deg C): 261.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.51E-013 (Modified Grain method) Subcooled liquid VP: 5.79E-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): 217.8 log Kow used: 1.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2316.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.83E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.616E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.37 (KowWin est) Log Kaw used: -16.495 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.865 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9500 Biowin2 (Non-Linear Model) : 0.9758 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3866 (weeks-months) Biowin4 (Primary Survey Model) : 3.6879 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3266 Biowin6 (MITI Non-Linear Model): 0.0676 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5419 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): 7.72E-009 Pa (5.79E-011 mm Hg) Log Koa (Koawin est ): 17.865 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 389 Octanol/air (Koa) model: 1.8E+005 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 = 14.4537 E-12 cm3/molecule-sec Half-Life = 0.740 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.880 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 : 124.1 Log Koc: 2.094 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.097E-001 L/mol-sec Kb Half-Life at pH 8: 73.094 days Kb Half-Life at pH 7: 2.001 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = -0.485 (BCF = 0.3273) log Kow used: 1.37 (estimated) Volatilization from Water: Henry LC: 7.83E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.489E+015 hours (6.203E+013 days) Half-Life from Model Lake : 1.624E+016 hours (6.767E+014 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 2.57e-007 17.8 1000 Water 35.3 900 1000 Soil 64.6 1.8e+003 1000 Sediment 0.0836 8.1e+003 0 Persistence Time: 1.14e+003 hr
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