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N-[(7-Hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]glycine
Cc1c2ccc(cc2oc(=O)c1CC(=O)NCC(=O)O)O
InChI=1S/C14H13NO6/c1-7-9-3-2-8(16)4-11(9)21-14(20)10(7)5-12(17)15-6-13(18)19/h2-4,16H,5-6H2,1H3,(H,15,17)(H,18,19)
FXFRYINVLOUSLX-UHFFFAOYSA-N
CSID:4552965, http://www.chemspider.com/Chemical-Structure.4552965.html (accessed 06:02, May 10, 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) = 0.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 556.07 (Adapted Stein & Brown method) Melting Pt (deg C): 238.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.89E-013 (Modified Grain method) Subcooled liquid VP: 9.98E-011 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): 3.073e+004 log Kow used: 0.27 (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 : 8.79E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.098E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.27 (KowWin est) Log Kaw used: -17.444 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.714 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1817 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0625 (weeks ) Biowin4 (Primary Survey Model) : 4.2872 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6853 Biowin6 (MITI Non-Linear Model): 0.5772 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3937 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): 1.33E-008 Pa (9.98E-011 mm Hg) Log Koa (Koawin est ): 17.714 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 225 Octanol/air (Koa) model: 1.27E+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 = 80.6832 E-12 cm3/molecule-sec Half-Life = 0.133 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.591 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 : 76.08 Log Koc: 1.881 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: 0.27 (estimated) Volatilization from Water: Henry LC: 8.79E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.137E+016 hours (4.736E+014 days) Half-Life from Model Lake : 1.24E+017 hours (5.167E+015 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 2.9e-008 0.283 1000 Water 38 360 1000 Soil 61.9 720 1000 Sediment 0.0708 3.24e+003 0 Persistence Time: 585 hr
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