- 1 of 1 defined stereocentres
N-(4-Methyl-2-oxo-2H-chromen-7-yl)-L-leucinamide
Cc1cc(=O)oc2c1ccc(c2)NC(=O)[C@H](CC(C)C)N
InChI=1S/C16H20N2O3/c1-9(2)6-13(17)16(20)18-11-4-5-12-10(3)7-15(19)21-14(12)8-11/h4-5,7-9,13H,6,17H2,1-3H3,(H,18,20)/t13-/m0/s1
GTAAIHRZANUVJS-ZDUSSCGKSA-N
CSID:150175, http://www.chemspider.com/Chemical-Structure.150175.html (accessed 08:09, Sep 25, 2023)
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) = 0.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 486.96 (Adapted Stein & Brown method) Melting Pt (deg C): 206.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.99E-010 (Modified Grain method) Subcooled liquid VP: 5.85E-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): 3164 log Kow used: 0.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 46653 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.71E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.382E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.77 (KowWin est) Log Kaw used: -10.155 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.925 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1484 Biowin2 (Non-Linear Model) : 0.9989 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6724 (weeks-months) Biowin4 (Primary Survey Model) : 3.9094 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3320 Biowin6 (MITI Non-Linear Model): 0.0872 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2212 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): 7.8E-006 Pa (5.85E-008 mm Hg) Log Koa (Koawin est ): 10.925 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.385 Octanol/air (Koa) model: 0.0207 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.933 Mackay model : 0.969 Octanol/air (Koa) model: 0.623 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 194.1049 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.661 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 6.075000 E-17 cm3/molecule-sec Half-Life = 0.189 Days (at 7E11 mol/cm3) Half-Life = 4.527 Hrs Fraction sorbed to airborne particulates (phi): 0.951 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1915 Log Koc: 3.282 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: 0.77 (estimated) Volatilization from Water: Henry LC: 1.71E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.814E+008 hours (2.423E+007 days) Half-Life from Model Lake : 6.343E+009 hours (2.643E+008 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 0.00049 1.02 1000 Water 42.8 900 1000 Soil 57.1 1.8e+003 1000 Sediment 0.087 8.1e+003 0 Persistence Time: 1.02e+003 hr
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