Try beta.chemspider
N-{[(2-Oxo-2H-chromen-7-yl)oxy]acetyl}-beta-alanine
c1cc(cc2c1ccc(=O)o2)OCC(=O)NCCC(=O)O
InChI=1S/C14H13NO6/c16-12(15-6-5-13(17)18)8-20-10-3-1-9-2-4-14(19)21-11(9)7-10/h1-4,7H,5-6,8H2,(H,15,16)(H,17,18)
SNGBQLVSLPMLJB-UHFFFAOYSA-N
CSID:1405969, http://www.chemspider.com/Chemical-Structure.1405969.html (accessed 03:13, 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) = -1.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 530.86 (Adapted Stein & Brown method) Melting Pt (deg C): 227.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.06E-011 (Modified Grain method) Subcooled liquid VP: 4.51E-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): 1.105e+005 log Kow used: -1.06 (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 Vinyl/Allyl Ethers-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.32E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.061E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.06 (KowWin est) Log Kaw used: -13.663 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.603 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7185 Biowin2 (Non-Linear Model) : 0.9457 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9975 (weeks ) Biowin4 (Primary Survey Model) : 4.2377 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6778 Biowin6 (MITI Non-Linear Model): 0.4770 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0799 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): 6.01E-007 Pa (4.51E-009 mm Hg) Log Koa (Koawin est ): 12.603 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.99 Octanol/air (Koa) model: 0.984 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.998 Octanol/air (Koa) model: 0.987 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 250.2077 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.513 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 4.860000 E-17 cm3/molecule-sec Half-Life = 0.236 Days (at 7E11 mol/cm3) Half-Life = 5.659 Hrs Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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: -1.06 (estimated) Volatilization from Water: Henry LC: 5.32E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.878E+012 hours (7.826E+010 days) Half-Life from Model Lake : 2.049E+013 hours (8.537E+011 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 3.72e-006 0.869 1000 Water 39 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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