N-(3,4-Dimethylphenyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
Cc1ccc(cc1C)Nc2cc(nc3n2ncn3)C
InChI=1S/C14H15N5/c1-9-4-5-12(6-10(9)2)18-13-7-11(3)17-14-15-8-16-19(13)14/h4-8,18H,1-3H3
YJGGCASIGXJBIE-UHFFFAOYSA-N
CSID:679408, http://www.chemspider.com/Chemical-Structure.679408.html (accessed 03:56, Dec 4, 2023)
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) = 2.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 398.01 (Adapted Stein & Brown method) Melting Pt (deg C): 164.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.37E-007 (Modified Grain method) Subcooled liquid VP: 9.29E-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): 82.79 log Kow used: 2.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2801.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.97E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.357E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.85 (KowWin est) Log Kaw used: -10.390 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.240 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5572 Biowin2 (Non-Linear Model) : 0.3178 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2799 (weeks-months) Biowin4 (Primary Survey Model) : 3.1683 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0337 Biowin6 (MITI Non-Linear Model): 0.0111 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0342 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): 0.00124 Pa (9.29E-006 mm Hg) Log Koa (Koawin est ): 13.240 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00242 Octanol/air (Koa) model: 4.27 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0804 Mackay model : 0.162 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 220.2593 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.583 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.121 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5452 Log Koc: 3.737 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 = 1.498 (BCF = 31.46) log Kow used: 2.85 (estimated) Volatilization from Water: Henry LC: 9.97E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.346E+008 hours (3.894E+007 days) Half-Life from Model Lake : 1.02E+010 hours (4.248E+008 days) Removal In Wastewater Treatment: Total removal: 4.60 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.48 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 8.63e-006 1.17 1000 Water 13.5 900 1000 Soil 86.3 1.8e+003 1000 Sediment 0.222 8.1e+003 0 Persistence Time: 1.75e+003 hr
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