Try beta.chemspider
2-(1,3-Benzoxazol-2-yl)quinoline
c1ccc2c(c1)ccc(n2)c3nc4ccccc4o3
InChI=1S/C16H10N2O/c1-2-6-12-11(5-1)9-10-14(17-12)16-18-13-7-3-4-8-15(13)19-16/h1-10H
LEYACHSFIUEDPZ-UHFFFAOYSA-N
CSID:631204, http://www.chemspider.com/Chemical-Structure.631204.html (accessed 18:18, Apr 25, 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) = 3.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 417.25 (Adapted Stein & Brown method) Melting Pt (deg C): 166.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-007 (Modified Grain method) Subcooled liquid VP: 3.15E-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): 1.523 log Kow used: 3.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 72.623 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.74E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.340E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.63 (KowWin est) Log Kaw used: -9.560 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.190 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6303 Biowin2 (Non-Linear Model) : 0.3803 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6549 (weeks-months) Biowin4 (Primary Survey Model) : 3.4924 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0617 Biowin6 (MITI Non-Linear Model): 0.0328 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1182 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): 0.00042 Pa (3.15E-006 mm Hg) Log Koa (Koawin est ): 13.190 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00714 Octanol/air (Koa) model: 3.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.205 Mackay model : 0.364 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.7872 E-12 cm3/molecule-sec Half-Life = 0.299 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.587 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.284 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.179E+005 Log Koc: 5.621 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 = 2.097 (BCF = 124.9) log Kow used: 3.63 (estimated) Volatilization from Water: Henry LC: 6.74E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.363E+008 hours (5.68E+006 days) Half-Life from Model Lake : 1.487E+009 hours (6.196E+007 days) Removal In Wastewater Treatment: Total removal: 16.34 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.13 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 6.58e-005 7.17 1000 Water 11.4 900 1000 Soil 87.5 1.8e+003 1000 Sediment 1.13 8.1e+003 0 Persistence Time: 1.85e+003 hr
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