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N-[3-(7-Hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanoyl]glycylglycylglycine
Cc1c2ccc(cc2oc(=O)c1CCC(=O)NCC(=O)NCC(=O)NCC(=O)O)O
InChI=1S/C19H21N3O8/c1-10-12-3-2-11(23)6-14(12)30-19(29)13(10)4-5-15(24)20-7-16(25)21-8-17(26)22-9-18(27)28/h2-3,6,23H,4-5,7-9H2,1H3,(H,20,24)(H,21,25)(H,22,26)(H,27,28)
QAAKQZNJWDLTCT-UHFFFAOYSA-N
CSID:4794658, http://www.chemspider.com/Chemical-Structure.4794658.html (accessed 13:05, Apr 26, 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) = -0.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 806.56 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.12E-021 (Modified Grain method) Subcooled liquid VP: 5.75E-018 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): 2507 log Kow used: -0.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.18E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.465E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.89 (KowWin est) Log Kaw used: -24.476 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.586 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5410 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6709 (weeks-months) Biowin4 (Primary Survey Model) : 4.5132 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7056 Biowin6 (MITI Non-Linear Model): 0.4188 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6641 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): 7.67E-016 Pa (5.75E-018 mm Hg) Log Koa (Koawin est ): 23.586 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.91E+009 Octanol/air (Koa) model: 9.46E+010 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 = 101.2311 E-12 cm3/molecule-sec Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.268 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min Reaction With Nitrate Radicals May Be Important! 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 : 1263 Log Koc: 3.101 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: -0.89 (estimated) Volatilization from Water: Henry LC: 8.18E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.466E+023 hours (6.107E+021 days) Half-Life from Model Lake : 1.599E+024 hours (6.663E+022 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 5.64e-008 0.276 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 974 hr
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