Try beta.chemspider
2,3,6-Triphenylimidazo[1,2-b][1,2,4]triazine
c1ccc(cc1)c2cn3c(n2)nc(c(n3)c4ccccc4)c5ccccc5
InChI=1S/C23H16N4/c1-4-10-17(11-5-1)20-16-27-23(24-20)25-21(18-12-6-2-7-13-18)22(26-27)19-14-8-3-9-15-19/h1-16H
CGLIDRNLWKCDLU-UHFFFAOYSA-N
CSID:612770, http://www.chemspider.com/Chemical-Structure.612770.html (accessed 05:27, Jul 9, 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) = 5.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 592.80 (Adapted Stein & Brown method) Melting Pt (deg C): 255.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.44E-013 (Modified Grain method) Subcooled liquid VP: 1.14E-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): 0.3402 log Kow used: 5.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.12298 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Triazines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.72E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.636E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.00 (KowWin est) Log Kaw used: -10.153 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.153 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9659 Biowin2 (Non-Linear Model) : 0.9695 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4953 (weeks-months) Biowin4 (Primary Survey Model) : 3.3597 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1929 Biowin6 (MITI Non-Linear Model): 0.0036 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0363 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): 1.52E-008 Pa (1.14E-010 mm Hg) Log Koa (Koawin est ): 15.153 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 197 Octanol/air (Koa) model: 349 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 59.9360 E-12 cm3/molecule-sec Half-Life = 0.178 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.141 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 : 5.941E+006 Log Koc: 6.774 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 = 3.150 (BCF = 1412) log Kow used: 5.00 (estimated) Volatilization from Water: Henry LC: 1.72E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.354E+008 hours (2.647E+007 days) Half-Life from Model Lake : 6.931E+009 hours (2.888E+008 days) Removal In Wastewater Treatment: Total removal: 77.70 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.02 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 0.0613 4.28 1000 Water 9.74 900 1000 Soil 67.9 1.8e+003 1000 Sediment 22.3 8.1e+003 0 Persistence Time: 1.78e+003 hr
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