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2-Oxo-2-[(4-sulfamoylphenyl)amino]ethyl 2-(propionylamino)benzoate
CCC(=O)Nc1ccccc1C(=O)OCC(=O)Nc2ccc(cc2)S(=O)(=O)N
InChI=1S/C18H19N3O6S/c1-2-16(22)21-15-6-4-3-5-14(15)18(24)27-11-17(23)20-12-7-9-13(10-8-12)28(19,25)26/h3-10H,2,11H2,1H3,(H,20,23)(H,21,22)(H2,19,25,26)
XPGPVDSASUNADX-UHFFFAOYSA-N
CSID:1635177, http://www.chemspider.com/Chemical-Structure.1635177.html (accessed 17:56, Apr 26, 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) = 2.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 671.88 (Adapted Stein & Brown method) Melting Pt (deg C): 292.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.85E-016 (Modified Grain method) Subcooled liquid VP: 9.4E-013 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): 49.27 log Kow used: 2.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 223.67 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.89E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.066E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.06 (KowWin est) Log Kaw used: -15.799 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.859 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1490 Biowin2 (Non-Linear Model) : 0.9988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3350 (weeks-months) Biowin4 (Primary Survey Model) : 3.9026 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2680 Biowin6 (MITI Non-Linear Model): 0.0422 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9188 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): 1.25E-010 Pa (9.4E-013 mm Hg) Log Koa (Koawin est ): 17.859 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.39E+004 Octanol/air (Koa) model: 1.77E+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 = 9.0201 E-12 cm3/molecule-sec Half-Life = 1.186 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.229 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 : 1083 Log Koc: 3.035 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.281E-002 L/mol-sec Kb Half-Life at pH 8: 86.434 days Kb Half-Life at pH 7: 2.366 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.887 (BCF = 7.704) log Kow used: 2.06 (estimated) Volatilization from Water: Henry LC: 3.89E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.031E+014 hours (1.263E+013 days) Half-Life from Model Lake : 3.306E+015 hours (1.378E+014 days) Removal In Wastewater Treatment: Total removal: 2.30 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.21 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 7.49e-005 28.5 1000 Water 22 900 1000 Soil 77.9 1.8e+003 1000 Sediment 0.0912 8.1e+003 0 Persistence Time: 1.45e+003 hr
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