4-[(4-benzamido-2,5-diethoxy-phenyl)amino]-4-oxo-butanoic acid
CCOc1cc(c(cc1NC(=O)CCC(=O)O)OCC)NC(=O)c2ccccc2
InChI=1S/C21H24N2O6/c1-3-28-17-13-16(23-21(27)14-8-6-5-7-9-14)18(29-4-2)12-15(17)22-19(24)10-11-20(25)26/h5-9,12-13H,3-4,10-11H2,1-2H3,(H,22,24)(H,23,27)(H,25,26)
LDLQIFUXWLDWCN-UHFFFAOYSA-N
CSID:973981, http://www.chemspider.com/Chemical-Structure.973981.html (accessed 06:05, Apr 20, 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) = 1.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 662.49 (Adapted Stein & Brown method) Melting Pt (deg C): 288.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.99E-015 (Modified Grain method) Subcooled liquid VP: 1.67E-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): 139.1 log Kow used: 1.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.0123 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.35E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.538E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.57 (KowWin est) Log Kaw used: -17.258 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.828 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4418 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4762 (weeks-months) Biowin4 (Primary Survey Model) : 4.2256 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6017 Biowin6 (MITI Non-Linear Model): 0.2922 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2619 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): 2.23E-010 Pa (1.67E-012 mm Hg) Log Koa (Koawin est ): 18.828 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.35E+004 Octanol/air (Koa) model: 1.65E+006 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 = 80.2019 E-12 cm3/molecule-sec Half-Life = 0.133 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.600 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 : 162 Log Koc: 2.209 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 1.57 (estimated) Volatilization from Water: Henry LC: 1.35E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.678E+015 hours (3.616E+014 days) Half-Life from Model Lake : 9.467E+016 hours (3.945E+015 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 1.69e-006 3.2 1000 Water 31.5 900 1000 Soil 68.4 1.8e+003 1000 Sediment 0.083 8.1e+003 0 Persistence Time: 1.22e+003 hr
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