Try beta.chemspider
1-Methyl[1,2,4]triazolo[4,3-a]quinoline
Cc1nnc2n1c3ccccc3cc2
InChI=1S/C11H9N3/c1-8-12-13-11-7-6-9-4-2-3-5-10(9)14(8)11/h2-7H,1H3
VYRUZHMGBQXYTF-UHFFFAOYSA-N
CSID:222179, http://www.chemspider.com/Chemical-Structure.222179.html (accessed 19:42, May 21, 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) = 2.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 334.00 (Adapted Stein & Brown method) Melting Pt (deg C): 122.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.37E-005 (Modified Grain method) Subcooled liquid VP: 0.000315 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): 21.89 log Kow used: 2.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 117.19 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.91E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.711E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.66 (KowWin est) Log Kaw used: -7.392 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.052 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7150 Biowin2 (Non-Linear Model) : 0.7279 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7194 (weeks-months) Biowin4 (Primary Survey Model) : 3.5149 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2578 Biowin6 (MITI Non-Linear Model): 0.1499 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1083 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): 0.042 Pa (0.000315 mm Hg) Log Koa (Koawin est ): 10.052 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.14E-005 Octanol/air (Koa) model: 0.00277 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00257 Mackay model : 0.00568 Octanol/air (Koa) model: 0.181 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.7155 E-12 cm3/molecule-sec Half-Life = 0.543 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.510 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00413 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.867E+004 Log Koc: 4.271 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 = 1.351 (BCF = 22.45) log Kow used: 2.66 (estimated) Volatilization from Water: Henry LC: 9.91E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.997E+005 hours (3.332E+004 days) Half-Life from Model Lake : 8.724E+006 hours (3.635E+005 days) Removal In Wastewater Treatment: Total removal: 3.64 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.54 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 0.00785 13 1000 Water 14.8 900 1000 Soil 85 1.8e+003 1000 Sediment 0.164 8.1e+003 0 Persistence Time: 1.68e+003 hr
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