(2,4-Dioxo-2H-3,1-benzoxazin-1(4H)-yl)acetic acid
c1ccc2c(c1)c(=O)oc(=O)n2CC(=O)O
InChI=1S/C10H7NO5/c12-8(13)5-11-7-4-2-1-3-6(7)9(14)16-10(11)15/h1-4H,5H2,(H,12,13)
CXRYHXNGBDHERE-UHFFFAOYSA-N
CSID:164282, http://www.chemspider.com/Chemical-Structure.164282.html (accessed 17:28, May 29, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 379.95 (Adapted Stein & Brown method) Melting Pt (deg C): 138.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.81E-006 (Modified Grain method) Subcooled liquid VP: 2.54E-005 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): 511.4 log Kow used: 2.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6397.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.21E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.030E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.60 (KowWin est) Log Kaw used: -9.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.906 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7149 Biowin2 (Non-Linear Model) : 0.6251 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0750 (weeks ) Biowin4 (Primary Survey Model) : 3.9142 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3176 Biowin6 (MITI Non-Linear Model): 0.1401 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6671 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): 0.00339 Pa (2.54E-005 mm Hg) Log Koa (Koawin est ): 11.906 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000886 Octanol/air (Koa) model: 0.198 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.031 Mackay model : 0.0662 Octanol/air (Koa) model: 0.941 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.0925 E-12 cm3/molecule-sec Half-Life = 0.626 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.509 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0486 (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: 2.60 (estimated) Volatilization from Water: Henry LC: 1.21E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.196E+007 hours (2.998E+006 days) Half-Life from Model Lake : 7.85E+008 hours (3.271E+007 days) Removal In Wastewater Treatment: Total removal: 3.41 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.31 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 0.000226 15 1000 Water 18.2 360 1000 Soil 81.7 720 1000 Sediment 0.149 3.24e+003 0 Persistence Time: 759 hr
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