Try beta.chemspider
6-Chloro-2-methyl-2H-1,4-benzoxazin-3(4H)-one
CC1C(=O)Nc2cc(ccc2O1)Cl
InChI=1S/C9H8ClNO2/c1-5-9(12)11-7-4-6(10)2-3-8(7)13-5/h2-5H,1H3,(H,11,12)
MGOCBXKZDZRPMK-UHFFFAOYSA-N
CSID:20707, http://www.chemspider.com/Chemical-Structure.20707.html (accessed 10:09, May 4, 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) = 0.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 356.25 (Adapted Stein & Brown method) Melting Pt (deg C): 130.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.19E-006 (Modified Grain method) Subcooled liquid VP: 9.38E-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): 9322 log Kow used: 0.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2264e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.16E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.285E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.80 (KowWin est) Log Kaw used: -6.534 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.334 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4049 Biowin2 (Non-Linear Model) : 0.0841 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5264 (weeks-months) Biowin4 (Primary Survey Model) : 3.6577 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2848 Biowin6 (MITI Non-Linear Model): 0.0446 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2644 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): 0.0125 Pa (9.38E-005 mm Hg) Log Koa (Koawin est ): 7.334 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00024 Octanol/air (Koa) model: 5.3E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00859 Mackay model : 0.0188 Octanol/air (Koa) model: 0.000424 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 105.7242 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.214 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.990830 E-17 cm3/molecule-sec Half-Life = 1.157 Days (at 7E11 mol/cm3) Half-Life = 27.759 Hrs Fraction sorbed to airborne particulates (phi): 0.0137 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 30.52 Log Koc: 1.485 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: 0.80 (estimated) Volatilization from Water: Henry LC: 7.16E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.15E+005 hours (4790 days) Half-Life from Model Lake : 1.254E+006 hours (5.226E+004 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 0.0624 2.23 1000 Water 45.3 900 1000 Soil 54.5 1.8e+003 1000 Sediment 0.0924 8.1e+003 0 Persistence Time: 825 hr
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