Try beta.chemspider
5-Chloro-2-(2-furyl)-1,3-benzoxazole
c1cc(oc1)c2nc3cc(ccc3o2)Cl
InChI=1S/C11H6ClNO2/c12-7-3-4-9-8(6-7)13-11(15-9)10-2-1-5-14-10/h1-6H
WIRPQNBGAHXHGX-UHFFFAOYSA-N
CSID:4268620, http://www.chemspider.com/Chemical-Structure.4268620.html (accessed 07:18, Jun 17, 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) = 3.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 339.30 (Adapted Stein & Brown method) Melting Pt (deg C): 116.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.97E-005 (Modified Grain method) Subcooled liquid VP: 0.000236 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): 35.7 log Kow used: 3.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 44.482 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.90E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.404E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.50 (KowWin est) Log Kaw used: -5.797 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.297 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4606 Biowin2 (Non-Linear Model) : 0.1066 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5072 (weeks-months) Biowin4 (Primary Survey Model) : 3.3655 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1142 Biowin6 (MITI Non-Linear Model): 0.0351 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1388 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): 0.0315 Pa (0.000236 mm Hg) Log Koa (Koawin est ): 9.297 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.53E-005 Octanol/air (Koa) model: 0.000486 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00343 Mackay model : 0.00757 Octanol/air (Koa) model: 0.0375 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 74.9022 E-12 cm3/molecule-sec Half-Life = 0.143 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.714 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0055 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.304E+004 Log Koc: 4.519 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 = 1.992 (BCF = 98.28) log Kow used: 3.50 (estimated) Volatilization from Water: Henry LC: 3.9E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.225E+004 hours (927.1 days) Half-Life from Model Lake : 2.428E+005 hours (1.012E+004 days) Removal In Wastewater Treatment: Total removal: 13.03 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.85 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 0.0972 3.43 1000 Water 15.9 900 1000 Soil 82.9 1.8e+003 1000 Sediment 1.15 8.1e+003 0 Persistence Time: 1.24e+003 hr
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