Try beta.chemspider
2-[(Allylcarbamoyl)amino]-2-oxoethyl N-[(4-acetamidophenyl)sulfonyl]-beta-alaninate
CC(=O)Nc1ccc(cc1)S(=O)(=O)NCCC(=O)OCC(=O)NC(=O)NCC=C
InChI=1S/C17H22N4O7S/c1-3-9-18-17(25)21-15(23)11-28-16(24)8-10-19-29(26,27)14-6-4-13(5-7-14)20-12(2)22/h3-7,19H,1,8-11H2,2H3,(H,20,22)(H2,18,21,23,25)
JIECTIIJXHIXER-UHFFFAOYSA-N
CSID:11005730, http://www.chemspider.com/Chemical-Structure.11005730.html (accessed 09:07, May 9, 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) = 1.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 732.05 (Adapted Stein & Brown method) Melting Pt (deg C): 320.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-017 (Modified Grain method) Subcooled liquid VP: 2.3E-014 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): 81.99 log Kow used: 1.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 242.63 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.00E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.254E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.65 (KowWin est) Log Kaw used: -20.388 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.038 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9289 Biowin2 (Non-Linear Model) : 0.9764 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3428 (weeks-months) Biowin4 (Primary Survey Model) : 3.6669 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1633 Biowin6 (MITI Non-Linear Model): 0.0155 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1378 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): 3.07E-012 Pa (2.3E-014 mm Hg) Log Koa (Koawin est ): 22.038 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.78E+005 Octanol/air (Koa) model: 2.68E+009 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 = 47.0470 E-12 cm3/molecule-sec Half-Life = 0.227 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.728 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs 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 : 124.3 Log Koc: 2.094 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.431E-001 L/mol-sec Kb Half-Life at pH 8: 56.064 days Kb Half-Life at pH 7: 1.535 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.569 (BCF = 3.708) log Kow used: 1.65 (estimated) Volatilization from Water: Henry LC: 1E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.209E+019 hours (5.038E+017 days) Half-Life from Model Lake : 1.319E+020 hours (5.496E+018 days) Removal In Wastewater Treatment: Total removal: 2.03 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.93 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 1.09e-007 4.41 1000 Water 29.9 900 1000 Soil 70 1.8e+003 1000 Sediment 0.0832 8.1e+003 0 Persistence Time: 1.25e+003 hr
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