7-(4-Phenoxyphenyl)[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
c1ccc(cc1)Oc2ccc(cc2)c3ccnc4n3nc(n4)N
InChI=1S/C17H13N5O/c18-16-20-17-19-11-10-15(22(17)21-16)12-6-8-14(9-7-12)23-13-4-2-1-3-5-13/h1-11H,(H2,18,21)
MSWNBKBRRLSEKL-UHFFFAOYSA-N
CSID:1213520, http://www.chemspider.com/Chemical-Structure.1213520.html (accessed 13:26, Mar 29, 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) = 4.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 494.38 (Adapted Stein & Brown method) Melting Pt (deg C): 209.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.14E-010 (Modified Grain method) Subcooled liquid VP: 3.81E-008 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): 4.272 log Kow used: 4.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2335.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.26E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.868E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.03 (KowWin est) Log Kaw used: -13.034 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.064 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6294 Biowin2 (Non-Linear Model) : 0.6989 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3578 (weeks-months) Biowin4 (Primary Survey Model) : 3.3837 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0623 Biowin6 (MITI Non-Linear Model): 0.0081 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0953 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): 5.08E-006 Pa (3.81E-008 mm Hg) Log Koa (Koawin est ): 17.064 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.591 Octanol/air (Koa) model: 2.84E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.955 Mackay model : 0.979 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.0305 E-12 cm3/molecule-sec Half-Life = 0.562 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.745 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.047E+005 Log Koc: 5.020 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 = 2.401 (BCF = 251.6) log Kow used: 4.03 (estimated) Volatilization from Water: Henry LC: 2.26E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.512E+011 hours (1.88E+010 days) Half-Life from Model Lake : 4.922E+012 hours (2.051E+011 days) Removal In Wastewater Treatment: Total removal: 31.45 percent Total biodegradation: 0.33 percent Total sludge adsorption: 31.12 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 5.41e-007 13.5 1000 Water 10.9 900 1000 Soil 86.3 1.8e+003 1000 Sediment 2.76 8.1e+003 0 Persistence Time: 1.89e+003 hr
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