Try beta.chemspider
4-[4-(2-Methoxyphenyl)-1-piperazinyl]-1-methyl[1,2,4]triazolo[4,3-a]quinoxaline
Cc1nnc2n1c3ccccc3nc2N4CCN(CC4)c5ccccc5OC
InChI=1S/C21H22N6O/c1-15-23-24-21-20(22-16-7-3-4-8-17(16)27(15)21)26-13-11-25(12-14-26)18-9-5-6-10-19(18)28-2/h3-10H,11-14H2,1-2H3
XHEVJBHVHWOMTH-UHFFFAOYSA-N
CSID:1110947, http://www.chemspider.com/Chemical-Structure.1110947.html (accessed 18:51, Apr 24, 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) = 5.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.74 (Adapted Stein & Brown method) Melting Pt (deg C): 226.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.32E-011 (Modified Grain method) Subcooled liquid VP: 4.82E-009 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): 0.007156 log Kow used: 5.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 209.19 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.63E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.286E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.48 (KowWin est) Log Kaw used: -13.969 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.449 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3453 Biowin2 (Non-Linear Model) : 0.0193 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7291 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7401 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1898 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8304 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): 6.43E-007 Pa (4.82E-009 mm Hg) Log Koa (Koawin est ): 19.449 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.67 Octanol/air (Koa) model: 6.9E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 319.3577 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.114 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.14E+005 Log Koc: 5.057 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 = 3.519 (BCF = 3300) log Kow used: 5.48 (estimated) Volatilization from Water: Henry LC: 2.63E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.308E+012 hours (1.795E+011 days) Half-Life from Model Lake : 4.699E+013 hours (1.958E+012 days) Removal In Wastewater Treatment: Total removal: 88.02 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.28 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 9e-008 0.804 1000 Water 2.01 4.32e+003 1000 Soil 71.4 8.64e+003 1000 Sediment 26.6 3.89e+004 0 Persistence Time: 1.1e+004 hr
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