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N-[(7-Methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]glycine
Cc1c2ccc(cc2oc(=O)c1CC(=O)NCC(=O)O)OC
InChI=1S/C15H15NO6/c1-8-10-4-3-9(21-2)5-12(10)22-15(20)11(8)6-13(17)16-7-14(18)19/h3-5H,6-7H2,1-2H3,(H,16,17)(H,18,19)
MRRGKOFYZAZNJO-UHFFFAOYSA-N
CSID:794190, http://www.chemspider.com/Chemical-Structure.794190.html (accessed 16:48, May 19, 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) = 0.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 544.89 (Adapted Stein & Brown method) Melting Pt (deg C): 233.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.12E-011 (Modified Grain method) Subcooled liquid VP: 1.97E-009 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): 2222 log Kow used: 0.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 32231 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.99E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.025E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.83 (KowWin est) Log Kaw used: -14.690 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.520 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1911 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9170 (weeks ) Biowin4 (Primary Survey Model) : 4.3044 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7750 Biowin6 (MITI Non-Linear Model): 0.6813 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4114 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): 2.63E-007 Pa (1.97E-009 mm Hg) Log Koa (Koawin est ): 15.520 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.4 Octanol/air (Koa) model: 813 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 69.9088 E-12 cm3/molecule-sec Half-Life = 0.153 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.836 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 Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 33.44 Log Koc: 1.524 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: 0.83 (estimated) Volatilization from Water: Henry LC: 4.99E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.05E+013 hours (8.542E+011 days) Half-Life from Model Lake : 2.236E+014 hours (9.319E+012 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 7.89e-007 0.286 1000 Water 35.8 360 1000 Soil 64.1 720 1000 Sediment 0.0697 3.24e+003 0 Persistence Time: 601 hr
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