Try beta.chemspider
2-[(8-Bromo-4-{[(1-oxido-3-pyridinyl)methyl]amino}pyrazolo[1,5-a][1,3,5]triazin-2-yl)amino]-3-methyl-1-butanol
[O-][n+]1cccc(c1)CNc3nc(nc2c(Br)cnn23)NC(C(C)C)CO
InChI=1S/C16H20BrN7O2/c1-10(2)13(9-25)20-15-21-14-12(17)7-19-24(14)16(22-15)18-6-11-4-3-5-23(26)8-11/h3-5,7-8,10,13,25H,6,9H2,1-2H3,(H2,18,20,21,22)
VLKCZKTWKHKTCI-UHFFFAOYSA-N
CSID:8334734, http://www.chemspider.com/Chemical-Structure.8334734.html (accessed 10:22, May 8, 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) = 2.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 553.89 (Adapted Stein & Brown method) Melting Pt (deg C): 237.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.06E-014 (Modified Grain method) Subcooled liquid VP: 4.08E-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): 14.6 log Kow used: 2.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.5102 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.859E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1269 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0178 (months ) Biowin4 (Primary Survey Model) : 2.9962 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6003 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5361 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): 5.44E-010 Pa (4.08E-012 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.51E+003 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 243.9230 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.526 Hrs 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 : 3.335E+004 Log Koc: 4.523 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 = 0.293 (BCF = 1.962) log Kow used: 2.55 (estimated) Volatilization from Water: Henry LC: 7.86E-016 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.533E+012 hours (6.387E+010 days) Half-Life from Model Lake : 1.672E+013 hours (6.967E+011 days) Removal In Wastewater Treatment: Total removal: 3.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.14 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 0.00146 1.05 1000 Water 14.3 1.44e+003 1000 Soil 85.5 2.88e+003 1000 Sediment 0.135 1.3e+004 0 Persistence Time: 2.34e+003 hr
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