Try beta.chemspider
5-Chloro-3-(4-methylphenyl)[1,2,3]triazolo[1,5-a]quinazoline
Cc1ccc(cc1)c2c3nc(c4ccccc4n3nn2)Cl
InChI=1S/C16H11ClN4/c1-10-6-8-11(9-7-10)14-16-18-15(17)12-4-2-3-5-13(12)21(16)20-19-14/h2-9H,1H3
IXWIAMCLVVGXLI-UHFFFAOYSA-N
CSID:1602001, http://www.chemspider.com/Chemical-Structure.1602001.html (accessed 07:33, 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) = 4.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 456.79 (Adapted Stein & Brown method) Melting Pt (deg C): 192.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.83E-009 (Modified Grain method) Subcooled liquid VP: 3.33E-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): 0.254 log Kow used: 4.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.5415 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.45E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.902E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.22 (KowWin est) Log Kaw used: -7.227 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.447 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4795 Biowin2 (Non-Linear Model) : 0.0682 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2664 (weeks-months) Biowin4 (Primary Survey Model) : 3.1886 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0513 Biowin6 (MITI Non-Linear Model): 0.0071 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7014 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): 4.44E-005 Pa (3.33E-007 mm Hg) Log Koa (Koawin est ): 11.447 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0676 Octanol/air (Koa) model: 0.0687 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.709 Mackay model : 0.844 Octanol/air (Koa) model: 0.846 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.3395 E-12 cm3/molecule-sec Half-Life = 1.457 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.488 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.777 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.264E+005 Log Koc: 5.102 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 = 2.550 (BCF = 355.1) log Kow used: 4.22 (estimated) Volatilization from Water: Henry LC: 1.45E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.932E+005 hours (2.888E+004 days) Half-Life from Model Lake : 7.563E+006 hours (3.151E+005 days) Removal In Wastewater Treatment: Total removal: 40.99 percent Total biodegradation: 0.41 percent Total sludge adsorption: 40.58 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 0.0409 35 1000 Water 10.8 900 1000 Soil 84.8 1.8e+003 1000 Sediment 4.27 8.1e+003 0 Persistence Time: 1.87e+003 hr
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