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Butyl 5-chloro-2-oxo-1,3-benzoxazole-3(2H)-carboxylate
CCCCOC(=O)n1c2cc(ccc2oc1=O)Cl
InChI=1S/C12H12ClNO4/c1-2-3-6-17-11(15)14-9-7-8(13)4-5-10(9)18-12(14)16/h4-5,7H,2-3,6H2,1H3
HVJANDWNDVQMCC-UHFFFAOYSA-N
CSID:519960, http://www.chemspider.com/Chemical-Structure.519960.html (accessed 20:33, Jul 7, 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) = 3.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 383.08 (Adapted Stein & Brown method) Melting Pt (deg C): 137.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.58E-006 (Modified Grain method) Subcooled liquid VP: 2.13E-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): 18 log Kow used: 3.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.9703 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.79E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.115E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.52 (KowWin est) Log Kaw used: -3.398 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.918 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6162 Biowin2 (Non-Linear Model) : 0.3037 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7284 (weeks-months) Biowin4 (Primary Survey Model) : 3.6271 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0781 Biowin6 (MITI Non-Linear Model): 0.0109 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2815 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): 0.00284 Pa (2.13E-005 mm Hg) Log Koa (Koawin est ): 6.918 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00106 Octanol/air (Koa) model: 2.03E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0368 Mackay model : 0.0779 Octanol/air (Koa) model: 0.000163 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 87.4562 E-12 cm3/molecule-sec Half-Life = 0.122 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.468 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.290830 E-17 cm3/molecule-sec Half-Life = 3.940 Days (at 7E11 mol/cm3) Half-Life = 94.571 Hrs Fraction sorbed to airborne particulates (phi): 0.0573 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 662.6 Log Koc: 2.821 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 = 2.012 (BCF = 102.9) log Kow used: 3.52 (estimated) Volatilization from Water: Henry LC: 9.79E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 99.89 hours (4.162 days) Half-Life from Model Lake : 1227 hours (51.14 days) Removal In Wastewater Treatment: Total removal: 13.94 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.27 percent Total to Air: 0.48 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.132 2.85 1000 Water 17.4 900 1000 Soil 81.1 1.8e+003 1000 Sediment 1.32 8.1e+003 0 Persistence Time: 1.04e+003 hr
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