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N-(4-Bromophenyl)-6-ethyl-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CCc1c(nc2ncnn2c1Nc3ccc(cc3)Br)C
InChI=1S/C14H14BrN5/c1-3-12-9(2)18-14-16-8-17-20(14)13(12)19-11-6-4-10(15)5-7-11/h4-8,19H,3H2,1-2H3
FXBMCZFZPMPBFC-UHFFFAOYSA-N
CSID:1184023, http://www.chemspider.com/Chemical-Structure.1184023.html (accessed 04:57, Jun 1, 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) = 3.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 428.71 (Adapted Stein & Brown method) Melting Pt (deg C): 179.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.1E-008 (Modified Grain method) Subcooled liquid VP: 1.65E-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): 9.179 log Kow used: 3.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 607.06 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.78E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.952E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.44 (KowWin est) Log Kaw used: -10.709 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.149 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3546 Biowin2 (Non-Linear Model) : 0.0157 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0444 (months ) Biowin4 (Primary Survey Model) : 2.9695 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2398 Biowin6 (MITI Non-Linear Model): 0.0025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4920 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): 0.00022 Pa (1.65E-006 mm Hg) Log Koa (Koawin est ): 14.149 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0136 Octanol/air (Koa) model: 34.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.33 Mackay model : 0.522 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 77.7820 E-12 cm3/molecule-sec Half-Life = 0.138 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.650 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.426 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.075E+004 Log Koc: 4.032 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 = 1.947 (BCF = 88.58) log Kow used: 3.44 (estimated) Volatilization from Water: Henry LC: 4.78E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.232E+009 hours (9.302E+007 days) Half-Life from Model Lake : 2.435E+010 hours (1.015E+009 days) Removal In Wastewater Treatment: Total removal: 11.74 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.56 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 3.83e-006 3.3 1000 Water 9.31 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.689 1.3e+004 0 Persistence Time: 2.82e+003 hr
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