Try beta.chemspider
1-(4-Ethylphenyl)[1,2,4]triazolo[4,3-a]quinoline
CCc1ccc(cc1)c2nnc3n2c4ccccc4cc3
InChI=1S/C18H15N3/c1-2-13-7-9-15(10-8-13)18-20-19-17-12-11-14-5-3-4-6-16(14)21(17)18/h3-12H,2H2,1H3
DOHFNCRQENEVLN-UHFFFAOYSA-N
CSID:614189, http://www.chemspider.com/Chemical-Structure.614189.html (accessed 06:29, May 3, 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) = 4.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 444.27 (Adapted Stein & Brown method) Melting Pt (deg C): 186.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.4E-008 (Modified Grain method) Subcooled liquid VP: 6.82E-007 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): 0.08552 log Kow used: 4.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.19154 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.01E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.888E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.92 (KowWin est) Log Kaw used: -8.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.304 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6721 Biowin2 (Non-Linear Model) : 0.4266 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5203 (weeks-months) Biowin4 (Primary Survey Model) : 3.3848 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0742 Biowin6 (MITI Non-Linear Model): 0.0138 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3196 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): 9.09E-005 Pa (6.82E-007 mm Hg) Log Koa (Koawin est ): 13.304 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.033 Octanol/air (Koa) model: 4.94 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.544 Mackay model : 0.725 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.2574 E-12 cm3/molecule-sec Half-Life = 0.586 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.030 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.634 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.363E+006 Log Koc: 6.134 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 = 3.088 (BCF = 1223) log Kow used: 4.92 (estimated) Volatilization from Water: Henry LC: 1.01E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.584E+006 hours (3.993E+005 days) Half-Life from Model Lake : 1.046E+008 hours (4.356E+006 days) Removal In Wastewater Treatment: Total removal: 75.01 percent Total biodegradation: 0.66 percent Total sludge adsorption: 74.35 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 0.00164 14.1 1000 Water 8.53 900 1000 Soil 75.1 1.8e+003 1000 Sediment 16.4 8.1e+003 0 Persistence Time: 2.18e+003 hr
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