Try beta.chemspider
5-(5,6-Dihydroimidazo[1,2-a]pyrazin-7(8H)-yl)-3-(2-fluorophenyl)[1,2,3]triazolo[1,5-a]quinazoline
Fc6ccccc6c2nnn1c5c(c(nc12)N4Cc3nccn3CC4)cccc5
InChI=1S/C21H16FN7/c22-16-7-3-1-5-14(16)19-21-24-20(28-12-11-27-10-9-23-18(27)13-28)15-6-2-4-8-17(15)29(21)26-25-19/h1-10H,11-13H2
ZCRGYRKQPMLEMF-UHFFFAOYSA-N
CSID:8397175, http://www.chemspider.com/Chemical-Structure.8397175.html (accessed 14:56, Jun 17, 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) = 4.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 567.25 (Adapted Stein & Brown method) Melting Pt (deg C): 244.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.21E-012 (Modified Grain method) Subcooled liquid VP: 5.23E-010 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): 0.186 log Kow used: 4.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 68.646 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.86E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.041E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.53 (KowWin est) Log Kaw used: -13.119 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.649 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4517 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6835 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0157 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4390 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4404 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): 6.97E-008 Pa (5.23E-010 mm Hg) Log Koa (Koawin est ): 17.649 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 43 Octanol/air (Koa) model: 1.09E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 133.1354 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.964 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.718E+004 Log Koc: 4.940 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 = 2.788 (BCF = 613.8) log Kow used: 4.53 (estimated) Volatilization from Water: Henry LC: 1.86E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.188E+011 hours (2.578E+010 days) Half-Life from Model Lake : 6.75E+012 hours (2.813E+011 days) Removal In Wastewater Treatment: Total removal: 57.60 percent Total biodegradation: 0.53 percent Total sludge adsorption: 57.07 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 8.18e-006 1.93 1000 Water 3.54 4.32e+003 1000 Soil 90.7 8.64e+003 1000 Sediment 5.8 3.89e+004 0 Persistence Time: 8.62e+003 hr
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