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2-[4-(1-Methyl[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)-1-piperazinyl]ethanol
Cc1nnc2n1c3ccccc3nc2N4CCN(CC4)CCO
InChI=1S/C16H20N6O/c1-12-18-19-16-15(21-8-6-20(7-9-21)10-11-23)17-13-4-2-3-5-14(13)22(12)16/h2-5,23H,6-11H2,1H3
RTNNSJVHYJTFKT-UHFFFAOYSA-N
CSID:2269290, http://www.chemspider.com/Chemical-Structure.2269290.html (accessed 18:34, 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) = 2.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 488.59 (Adapted Stein & Brown method) Melting Pt (deg C): 207.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.87E-012 (Modified Grain method) Subcooled liquid VP: 4.16E-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): 90.62 log Kow used: 2.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.19E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.209E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.29 (KowWin est) Log Kaw used: -17.425 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.715 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4017 Biowin2 (Non-Linear Model) : 0.0151 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0844 (months ) Biowin4 (Primary Survey Model) : 2.8820 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0264 Biowin6 (MITI Non-Linear Model): 0.0102 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3624 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): 5.55E-008 Pa (4.16E-010 mm Hg) Log Koa (Koawin est ): 19.715 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 54.1 Octanol/air (Koa) model: 1.27E+007 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 = 272.6020 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.250 Min 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 : 3261 Log Koc: 3.513 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 = 0.415 (BCF = 2.599) log Kow used: 2.29 (estimated) Volatilization from Water: Henry LC: 9.19E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.126E+016 hours (4.692E+014 days) Half-Life from Model Lake : 1.228E+017 hours (5.118E+015 days) Removal In Wastewater Treatment: Total removal: 2.62 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.52 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 1.68e-009 0.942 1000 Water 17.6 1.44e+003 1000 Soil 82.3 2.88e+003 1000 Sediment 0.105 1.3e+004 0 Persistence Time: 2.18e+003 hr
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