N-{2-[(4-Butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]propanoyl}glycylglycine
CCCCc1cc(=O)oc2c1ccc(c2C)OC(C)C(=O)NCC(=O)NCC(=O)O
InChI=1S/C21H26N2O7/c1-4-5-6-14-9-19(27)30-20-12(2)16(8-7-15(14)20)29-13(3)21(28)23-10-17(24)22-11-18(25)26/h7-9,13H,4-6,10-11H2,1-3H3,(H,22,24)(H,23,28)(H,25,26)
LAHDARPHRNSSKO-UHFFFAOYSA-N
CSID:3021725, http://www.chemspider.com/Chemical-Structure.3021725.html (accessed 21:51, Apr 17, 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) = 2.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 704.74 (Adapted Stein & Brown method) Melting Pt (deg C): 308.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.35E-017 (Modified Grain method) Subcooled liquid VP: 1.25E-013 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): 21.7 log Kow used: 2.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7470.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.16E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.119E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.38 (KowWin est) Log Kaw used: -15.477 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.857 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5105 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8362 (weeks ) Biowin4 (Primary Survey Model) : 4.5471 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7020 Biowin6 (MITI Non-Linear Model): 0.4460 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9120 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): 1.67E-011 Pa (1.25E-013 mm Hg) Log Koa (Koawin est ): 17.857 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.8E+005 Octanol/air (Koa) model: 1.77E+005 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 = 86.6589 E-12 cm3/molecule-sec Half-Life = 0.123 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.481 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs 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 : 409 Log Koc: 2.612 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: 2.38 (estimated) Volatilization from Water: Henry LC: 8.16E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.468E+014 hours (6.116E+012 days) Half-Life from Model Lake : 1.601E+015 hours (6.671E+013 days) Removal In Wastewater Treatment: Total removal: 2.80 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.70 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 0.00249 1.2 1000 Water 19.6 360 1000 Soil 80.3 720 1000 Sediment 0.113 3.24e+003 0 Persistence Time: 735 hr
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