2-Oxo-2-[(4-sulfamoylphenyl)amino]ethyl N-benzoylalaninate
CC(C(=O)OCC(=O)Nc1ccc(cc1)S(=O)(=O)N)NC(=O)c2ccccc2
InChI=1S/C18H19N3O6S/c1-12(20-17(23)13-5-3-2-4-6-13)18(24)27-11-16(22)21-14-7-9-15(10-8-14)28(19,25)26/h2-10,12H,11H2,1H3,(H,20,23)(H,21,22)(H2,19,25,26)
UNAFNOPSAMUBQS-UHFFFAOYSA-N
CSID:2165373, http://www.chemspider.com/Chemical-Structure.2165373.html (accessed 23:16, Apr 19, 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) = 1.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 664.89 (Adapted Stein & Brown method) Melting Pt (deg C): 289.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.66E-015 (Modified Grain method) Subcooled liquid VP: 1.44E-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): 391.4 log Kow used: 1.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3483.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.26E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.263E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.01 (KowWin est) Log Kaw used: -15.034 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.044 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2771 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3570 (weeks-months) Biowin4 (Primary Survey Model) : 3.9075 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1761 Biowin6 (MITI Non-Linear Model): 0.0285 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9879 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): 1.92E-010 Pa (1.44E-012 mm Hg) Log Koa (Koawin est ): 16.044 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.56E+004 Octanol/air (Koa) model: 2.72E+003 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 = 13.6859 E-12 cm3/molecule-sec Half-Life = 0.782 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.378 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 : 317.3 Log Koc: 2.501 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.074E-001 L/mol-sec Kb Half-Life at pH 8: 74.659 days Kb Half-Life at pH 7: 2.044 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.075 (BCF = 1.189) log Kow used: 1.01 (estimated) Volatilization from Water: Henry LC: 2.26E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.216E+013 hours (2.173E+012 days) Half-Life from Model Lake : 5.691E+014 hours (2.371E+013 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 0.000382 18.8 1000 Water 40.5 900 1000 Soil 59.4 1.8e+003 1000 Sediment 0.0857 8.1e+003 0 Persistence Time: 1.06e+003 hr
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