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N-(3,5-Dimethylphenyl)-3-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-amine
n1c(c2nnn(c2nc1)C)Nc3cc(cc(c3)C)C
InChI=1S/C13H14N6/c1-8-4-9(2)6-10(5-8)16-12-11-13(15-7-14-12)19(3)18-17-11/h4-7H,1-3H3,(H,14,15,16)
NQYGPYNQBAXFCE-UHFFFAOYSA-N
CSID:5900899, http://www.chemspider.com/Chemical-Structure.5900899.html (accessed 03:03, May 15, 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) = 2.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 410.49 (Adapted Stein & Brown method) Melting Pt (deg C): 170.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.44E-007 (Modified Grain method) Subcooled liquid VP: 4.62E-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): 168.5 log Kow used: 2.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 20484 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.02E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.860E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.49 (KowWin est) Log Kaw used: -10.784 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.274 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5021 Biowin2 (Non-Linear Model) : 0.2050 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3526 (weeks-months) Biowin4 (Primary Survey Model) : 3.2354 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0859 Biowin6 (MITI Non-Linear Model): 0.0072 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6466 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): 0.000616 Pa (4.62E-006 mm Hg) Log Koa (Koawin est ): 13.274 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00487 Octanol/air (Koa) model: 4.61 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.15 Mackay model : 0.28 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 275.5703 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.946 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.215 (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 = 1.215 (BCF = 16.39) log Kow used: 2.49 (estimated) Volatilization from Water: Henry LC: 4.02E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.323E+009 hours (9.677E+007 days) Half-Life from Model Lake : 2.534E+010 hours (1.056E+009 days) Removal In Wastewater Treatment: Total removal: 3.07 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.97 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 4.09e-006 0.931 1000 Water 16.1 900 1000 Soil 83.7 1.8e+003 1000 Sediment 0.13 8.1e+003 0 Persistence Time: 1.64e+003 hr
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