3-(4-Pyridinylmethyl)-1,2,3-benzotriazin-4(3H)-one
c1ccc2c(c1)c(=O)n(nn2)Cc3ccncc3
InChI=1S/C13H10N4O/c18-13-11-3-1-2-4-12(11)15-16-17(13)9-10-5-7-14-8-6-10/h1-8H,9H2
ZSAXRACSUITJPE-UHFFFAOYSA-N
CSID:3008199, http://www.chemspider.com/Chemical-Structure.3008199.html (accessed 22:09, Apr 19, 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) = 2.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 416.82 (Adapted Stein & Brown method) Melting Pt (deg C): 173.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.3E-008 (Modified Grain method) Subcooled liquid VP: 3.23E-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): 9231 log Kow used: 2.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4098.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.52E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.158E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.08 (KowWin est) Log Kaw used: -11.512 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.592 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4796 Biowin2 (Non-Linear Model) : 0.1179 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4585 (weeks-months) Biowin4 (Primary Survey Model) : 3.4853 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0201 Biowin6 (MITI Non-Linear Model): 0.0184 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7064 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): 0.000431 Pa (3.23E-006 mm Hg) Log Koa (Koawin est ): 13.592 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00697 Octanol/air (Koa) model: 9.59 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.201 Mackay model : 0.358 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.0745 E-12 cm3/molecule-sec Half-Life = 0.533 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.394 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.279 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 941.2 Log Koc: 2.974 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 = 0.899 (BCF = 7.923) log Kow used: 2.08 (estimated) Volatilization from Water: Henry LC: 7.52E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.202E+010 hours (5.007E+008 days) Half-Life from Model Lake : 1.311E+011 hours (5.462E+009 days) Removal In Wastewater Treatment: Total removal: 2.33 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.23 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 9.32e-007 12.8 1000 Water 21.6 900 1000 Soil 78.3 1.8e+003 1000 Sediment 0.0921 8.1e+003 0 Persistence Time: 1.46e+003 hr
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