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5-Chloro[1,2]oxazolo[5,4-b]pyridin-3(2H)-one
c1c(cnc2c1c(no2)O)Cl
InChI=1S/C6H3ClN2O2/c7-3-1-4-5(10)9-11-6(4)8-2-3/h1-2H,(H,9,10)
WJOKFKUXLYTYPC-UHFFFAOYSA-N
CSID:13710866, http://www.chemspider.com/Chemical-Structure.13710866.html (accessed 23:46, Jul 1, 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) = 1.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 295.31 (Adapted Stein & Brown method) Melting Pt (deg C): 101.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000156 (Modified Grain method) Subcooled liquid VP: 0.000857 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): 2596 log Kow used: 1.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12840 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.59E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.349E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.61 (KowWin est) Log Kaw used: -10.641 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.251 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5997 Biowin2 (Non-Linear Model) : 0.3728 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6720 (weeks-months) Biowin4 (Primary Survey Model) : 3.4760 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2916 Biowin6 (MITI Non-Linear Model): 0.1314 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3237 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): 0.114 Pa (0.000857 mm Hg) Log Koa (Koawin est ): 12.251 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.63E-005 Octanol/air (Koa) model: 0.438 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000947 Mackay model : 0.0021 Octanol/air (Koa) model: 0.972 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.1314 E-12 cm3/molecule-sec Half-Life = 0.757 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.083 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00152 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2668 Log Koc: 3.426 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 = 0.537 (BCF = 3.443) log Kow used: 1.61 (estimated) Volatilization from Water: Henry LC: 5.59E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.368E+009 hours (5.699E+007 days) Half-Life from Model Lake : 1.492E+010 hours (6.218E+008 days) Removal In Wastewater Treatment: Total removal: 2.01 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.92 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 6.19e-006 18.2 1000 Water 30.7 900 1000 Soil 69.2 1.8e+003 1000 Sediment 0.0831 8.1e+003 0 Persistence Time: 1.23e+003 hr
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