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3-[(4-Methoxyphenyl)amino]-1,6,8-trimethyl-1H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium
Cc1c[n+]2c(c(n1)C)n(nc2Nc3ccc(cc3)OC)C
InChI=1S/C15H18N5O/c1-10-9-20-14(11(2)16-10)19(3)18-15(20)17-12-5-7-13(21-4)8-6-12/h5-9H,1-4H3,(H,17,18)/q+1
QGGYWKMJMROWKT-UHFFFAOYSA-N
CSID:745185, http://www.chemspider.com/Chemical-Structure.745185.html (accessed 18:26, May 21, 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) = 4.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 420.59 (Adapted Stein & Brown method) Melting Pt (deg C): 175.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.18E-008 (Modified Grain method) Subcooled liquid VP: 2.61E-006 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): 4.425 log Kow used: 4.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2358.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.14E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.049E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.14 (KowWin est) Log Kaw used: -10.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.472 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6202 Biowin2 (Non-Linear Model) : 0.6179 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2303 (months ) Biowin4 (Primary Survey Model) : 3.2706 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0316 Biowin6 (MITI Non-Linear Model): 0.0133 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6436 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): 0.000348 Pa (2.61E-006 mm Hg) Log Koa (Koawin est ): 14.472 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00862 Octanol/air (Koa) model: 72.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.237 Mackay model : 0.408 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 163.5210 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.785 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.323 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3962 Log Koc: 3.598 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 = 2.491 (BCF = 310.1) log Kow used: 4.14 (estimated) Volatilization from Water: Henry LC: 1.14E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.645E+008 hours (3.602E+007 days) Half-Life from Model Lake : 9.431E+009 hours (3.93E+008 days) Removal In Wastewater Treatment: Total removal: 36.84 percent Total biodegradation: 0.37 percent Total sludge adsorption: 36.46 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 7.39e-006 1.57 1000 Water 8.3 1.44e+003 1000 Soil 88.2 2.88e+003 1000 Sediment 3.5 1.3e+004 0 Persistence Time: 2.96e+003 hr
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