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3-(1,3-Benzoxazol-2-yl)-2H-chromen-2-one
c1ccc2c(c1)cc(c(=O)o2)c3nc4ccccc4o3
InChI=1S/C16H9NO3/c18-16-11(9-10-5-1-3-7-13(10)20-16)15-17-12-6-2-4-8-14(12)19-15/h1-9H
RVDUJQJNCDQXMC-UHFFFAOYSA-N
CSID:2488568, http://www.chemspider.com/Chemical-Structure.2488568.html (accessed 07:16, May 8, 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) = 3.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.48 (Adapted Stein & Brown method) Melting Pt (deg C): 171.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.08E-008 (Modified Grain method) Subcooled liquid VP: 1E-006 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): 54.44 log Kow used: 3.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.537 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.97E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.960E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.00 (KowWin est) Log Kaw used: -8.790 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.790 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7964 Biowin2 (Non-Linear Model) : 0.9661 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7576 (weeks ) Biowin4 (Primary Survey Model) : 3.6969 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3446 Biowin6 (MITI Non-Linear Model): 0.1627 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1710 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): 0.000133 Pa (1E-006 mm Hg) Log Koa (Koawin est ): 11.790 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0225 Octanol/air (Koa) model: 0.151 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.448 Mackay model : 0.643 Octanol/air (Koa) model: 0.924 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.7670 E-12 cm3/molecule-sec Half-Life = 0.262 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.148 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 Hrs Fraction sorbed to airborne particulates (phi): 0.546 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.392E+004 Log Koc: 4.530 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 = 1.612 (BCF = 40.9) log Kow used: 3.00 (estimated) Volatilization from Water: Henry LC: 3.97E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.393E+007 hours (9.97E+005 days) Half-Life from Model Lake : 2.61E+008 hours (1.088E+007 days) Removal In Wastewater Treatment: Total removal: 5.69 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.57 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 0.00141 0.93 1000 Water 17 360 1000 Soil 82.7 720 1000 Sediment 0.284 3.24e+003 0 Persistence Time: 767 hr
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