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N~7~-Ethyl-2-(methylsulfanyl)[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
n1c(SC)nn2c1nc(nc2NCC)N
InChI=1S/C7H11N7S/c1-3-9-5-10-4(8)11-6-12-7(15-2)13-14(5)6/h3H2,1-2H3,(H3,8,9,10,11,12,13)
VPPDPHUYGPYIQE-UHFFFAOYSA-N
CSID:9152346, http://www.chemspider.com/Chemical-Structure.9152346.html (accessed 18:23, May 21, 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) = 1.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 395.13 (Adapted Stein & Brown method) Melting Pt (deg C): 163.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.1E-007 (Modified Grain method) Subcooled liquid VP: 1.09E-005 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): 877.3 log Kow used: 1.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4393.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.93E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.385E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.83 (KowWin est) Log Kaw used: -11.615 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.445 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1728 Biowin2 (Non-Linear Model) : 0.0179 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4314 (weeks-months) Biowin4 (Primary Survey Model) : 3.3060 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2232 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1473 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): 0.00145 Pa (1.09E-005 mm Hg) Log Koa (Koawin est ): 13.445 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00206 Octanol/air (Koa) model: 6.84 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0694 Mackay model : 0.142 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 123.2117 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.042 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.106 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.235E+004 Log Koc: 4.349 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 = 0.392 (BCF = 2.464) log Kow used: 1.83 (estimated) Volatilization from Water: Henry LC: 5.93E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.482E+010 hours (6.174E+008 days) Half-Life from Model Lake : 1.617E+011 hours (6.736E+009 days) Removal In Wastewater Treatment: Total removal: 2.12 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.02 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 6.62e-007 2.08 1000 Water 26.3 900 1000 Soil 73.6 1.8e+003 1000 Sediment 0.0848 8.1e+003 0 Persistence Time: 1.34e+003 hr
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