Try beta.chemspider
2,8-Dibenzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3(7H)-one
c1ccc(cc1)Cc2c-3nc(c(=O)n3cc([nH]2)c4ccc(cc4)O)Cc5ccccc5
InChI=1S/C26H21N3O2/c30-21-13-11-20(12-14-21)24-17-29-25(22(27-24)15-18-7-3-1-4-8-18)28-23(26(29)31)16-19-9-5-2-6-10-19/h1-14,17,27,30H,15-16H2
KAEGGIFPLJZUOZ-UHFFFAOYSA-N
CSID:2043421, http://www.chemspider.com/Chemical-Structure.2043421.html (accessed 01:33, 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) = 5.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 617.81 (Adapted Stein & Brown method) Melting Pt (deg C): 267.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.92E-015 (Modified Grain method) Subcooled liquid VP: 1.81E-012 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): 0.2279 log Kow used: 5.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.4826 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.88E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.222E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.46 (KowWin est) Log Kaw used: -13.394 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.854 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3989 Biowin2 (Non-Linear Model) : 0.9988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2196 (months ) Biowin4 (Primary Survey Model) : 3.4210 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2661 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6905 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): 2.41E-010 Pa (1.81E-012 mm Hg) Log Koa (Koawin est ): 18.854 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.24E+004 Octanol/air (Koa) model: 1.75E+006 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 = 169.7836 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.756 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 3.237500 E-17 cm3/molecule-sec Half-Life = 0.354 Days (at 7E11 mol/cm3) Half-Life = 8.495 Hrs Reaction With Nitrate Radicals May Be Important! 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 : 2.407E+007 Log Koc: 7.381 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 = 3.503 (BCF = 3187) log Kow used: 5.46 (estimated) Volatilization from Water: Henry LC: 9.88E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.196E+012 hours (4.984E+010 days) Half-Life from Model Lake : 1.305E+013 hours (5.437E+011 days) Removal In Wastewater Treatment: Total removal: 87.76 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.01 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 0.00255 1.28 1000 Water 4.39 1.44e+003 1000 Soil 60.7 2.88e+003 1000 Sediment 34.9 1.3e+004 0 Persistence Time: 3.99e+003 hr
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