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5-Methyl-7-(4-methylphenyl)[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
Cc1ccc(cc1)c2cc(nc3n2nc(n3)N)C
InChI=1S/C13H13N5/c1-8-3-5-10(6-4-8)11-7-9(2)15-13-16-12(14)17-18(11)13/h3-7H,1-2H3,(H2,14,17)
WIHJYQCYPHRVMR-UHFFFAOYSA-N
CSID:1045377, http://www.chemspider.com/Chemical-Structure.1045377.html (accessed 14:28, Jun 16, 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) = 3.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 421.37 (Adapted Stein & Brown method) Melting Pt (deg C): 175.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.8E-008 (Modified Grain method) Subcooled liquid VP: 2.5E-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): 65.34 log Kow used: 3.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 20891 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.277E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.07 (KowWin est) Log Kaw used: -11.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.358 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5092 Biowin2 (Non-Linear Model) : 0.2420 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3857 (weeks-months) Biowin4 (Primary Survey Model) : 3.2571 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0334 Biowin6 (MITI Non-Linear Model): 0.0122 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6624 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): 0.000333 Pa (2.5E-006 mm Hg) Log Koa (Koawin est ): 14.358 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.009 Octanol/air (Koa) model: 56 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.245 Mackay model : 0.419 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.3779 E-12 cm3/molecule-sec Half-Life = 0.458 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.490 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.332 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.769E+004 Log Koc: 4.248 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 = 1.660 (BCF = 45.74) log Kow used: 3.07 (estimated) Volatilization from Water: Henry LC: 1.26E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.188E+009 hours (2.995E+008 days) Half-Life from Model Lake : 7.841E+010 hours (3.267E+009 days) Removal In Wastewater Treatment: Total removal: 6.33 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.20 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 1.37e-006 11 1000 Water 12.6 900 1000 Soil 87.1 1.8e+003 1000 Sediment 0.335 8.1e+003 0 Persistence Time: 1.79e+003 hr
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