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2-[(4-Chloro-2-fluorophenyl)amino]-2-oxoethyl N-carbamoylleucinate
CC(C)CC(C(=O)OCC(=O)Nc1ccc(cc1F)Cl)NC(=O)N
InChI=1S/C15H19ClFN3O4/c1-8(2)5-12(20-15(18)23)14(22)24-7-13(21)19-11-4-3-9(16)6-10(11)17/h3-4,6,8,12H,5,7H2,1-2H3,(H,19,21)(H3,18,20,23)
YGTSCBQHWVCNRT-UHFFFAOYSA-N
CSID:3174425, http://www.chemspider.com/Chemical-Structure.3174425.html (accessed 07:27, May 13, 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) = 1.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 515.22 (Adapted Stein & Brown method) Melting Pt (deg C): 219.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.39E-011 (Modified Grain method) Subcooled liquid VP: 1.13E-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): 151.6 log Kow used: 1.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1467.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.06E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.932E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.82 (KowWin est) Log Kaw used: -14.606 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.426 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0318 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8765 (months ) Biowin4 (Primary Survey Model) : 3.6112 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1587 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6874 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): 1.51E-006 Pa (1.13E-008 mm Hg) Log Koa (Koawin est ): 16.426 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.99 Octanol/air (Koa) model: 6.55E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.986 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.5111 E-12 cm3/molecule-sec Half-Life = 0.929 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.150 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 423.5 Log Koc: 2.627 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.987E-005 L/mol-sec Kb Half-Life at pH 8: 274.974 years Kb Half-Life at pH 7: 2749.743 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.699 (BCF = 5.004) log Kow used: 1.82 (estimated) Volatilization from Water: Henry LC: 6.06E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.833E+013 hours (7.636E+011 days) Half-Life from Model Lake : 1.999E+014 hours (8.33E+012 days) Removal In Wastewater Treatment: Total removal: 2.11 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.02 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 5.49e-008 22.3 1000 Water 27.2 1.44e+003 1000 Soil 72.7 2.88e+003 1000 Sediment 0.0887 1.3e+004 0 Persistence Time: 1.73e+003 hr
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