4-{[4-(Butoxycarbonyl)phenyl]amino}-4-oxobutanoic acid
CCCCOC(=O)c1ccc(cc1)NC(=O)CCC(=O)O
InChI=1S/C15H19NO5/c1-2-3-10-21-15(20)11-4-6-12(7-5-11)16-13(17)8-9-14(18)19/h4-7H,2-3,8-10H2,1H3,(H,16,17)(H,18,19)
CMLCKHBYKZOSRG-UHFFFAOYSA-N
CSID:1283640, http://www.chemspider.com/Chemical-Structure.1283640.html (accessed 00:12, 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) = 2.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 484.17 (Adapted Stein & Brown method) Melting Pt (deg C): 205.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.52E-010 (Modified Grain method) Subcooled liquid VP: 6.88E-008 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): 89.37 log Kow used: 2.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1586.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.18E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.679E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.55 (KowWin est) Log Kaw used: -13.426 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.976 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1734 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2999 (days-weeks ) Biowin4 (Primary Survey Model) : 4.5136 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7714 Biowin6 (MITI Non-Linear Model): 0.7635 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0222 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 9.17E-006 Pa (6.88E-008 mm Hg) Log Koa (Koawin est ): 15.976 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.327 Octanol/air (Koa) model: 2.32E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.922 Mackay model : 0.963 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.6947 E-12 cm3/molecule-sec Half-Life = 0.843 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.111 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 20.19 Log Koc: 1.305 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.204E-002 L/mol-sec Kb Half-Life at pH 8: 250.370 days Kb Half-Life at pH 7: 6.855 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 2.55 (estimated) Volatilization from Water: Henry LC: 9.18E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.092E+012 hours (4.551E+010 days) Half-Life from Model Lake : 1.192E+013 hours (4.965E+011 days) Removal In Wastewater Treatment: Total removal: 3.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.14 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 5.06e-007 20.2 1000 Water 19.8 208 1000 Soil 80.1 416 1000 Sediment 0.125 1.87e+003 0 Persistence Time: 457 hr
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