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4-(1,3-Benzoxazol-2-yl)-2-methylquinoline
Cc1cc(c2ccccc2n1)c3nc4ccccc4o3
InChI=1S/C17H12N2O/c1-11-10-13(12-6-2-3-7-14(12)18-11)17-19-15-8-4-5-9-16(15)20-17/h2-10H,1H3
VNBISBHCJDXSMV-UHFFFAOYSA-N
CSID:574166, http://www.chemspider.com/Chemical-Structure.574166.html (accessed 12:47, 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) = 4.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 428.85 (Adapted Stein & Brown method) Melting Pt (deg C): 176.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.36E-008 (Modified Grain method) Subcooled liquid VP: 1.64E-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): 0.4338 log Kow used: 4.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22.896 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.44E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.442E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.18 (KowWin est) Log Kaw used: -9.517 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.697 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6783 Biowin2 (Non-Linear Model) : 0.4724 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5491 (weeks-months) Biowin4 (Primary Survey Model) : 3.4037 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0532 Biowin6 (MITI Non-Linear Model): 0.0266 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3946 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): 0.000219 Pa (1.64E-006 mm Hg) Log Koa (Koawin est ): 13.697 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0137 Octanol/air (Koa) model: 12.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.331 Mackay model : 0.523 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.8890 E-12 cm3/molecule-sec Half-Life = 0.275 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.300 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.427 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.909E+005 Log Koc: 5.839 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 = 2.518 (BCF = 329.7) log Kow used: 4.18 (estimated) Volatilization from Water: Henry LC: 7.44E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.27E+008 hours (5.29E+006 days) Half-Life from Model Lake : 1.385E+009 hours (5.771E+007 days) Removal In Wastewater Treatment: Total removal: 38.89 percent Total biodegradation: 0.39 percent Total sludge adsorption: 38.50 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 8.75e-005 6.6 1000 Water 10.7 900 1000 Soil 85.5 1.8e+003 1000 Sediment 3.83 8.1e+003 0 Persistence Time: 1.91e+003 hr
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