Try beta.chemspider
N-Allyl-3-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-amine
n1c(c2nnn(c2nc1)C)NC\C=C
InChI=1S/C8H10N6/c1-3-4-9-7-6-8(11-5-10-7)14(2)13-12-6/h3,5H,1,4H2,2H3,(H,9,10,11)
JLYYQKXVIMYHJC-UHFFFAOYSA-N
CSID:5746212, http://www.chemspider.com/Chemical-Structure.5746212.html (accessed 10:09, Apr 24, 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) = 0.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 336.81 (Adapted Stein & Brown method) Melting Pt (deg C): 136.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.05E-005 (Modified Grain method) Subcooled liquid VP: 0.000271 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): 1.6e+004 log Kow used: 0.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.73E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.207E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.57 (KowWin est) Log Kaw used: -10.150 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.720 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4232 Biowin2 (Non-Linear Model) : 0.1681 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6439 (weeks-months) Biowin4 (Primary Survey Model) : 3.4649 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0652 Biowin6 (MITI Non-Linear Model): 0.0283 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1887 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): 0.0361 Pa (0.000271 mm Hg) Log Koa (Koawin est ): 10.720 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.3E-005 Octanol/air (Koa) model: 0.0129 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00299 Mackay model : 0.0066 Octanol/air (Koa) model: 0.508 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 56.9998 E-12 cm3/molecule-sec Half-Life = 0.188 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.252 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.00479 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1458 Log Koc: 3.164 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 = 0.500 (BCF = 3.162) log Kow used: 0.57 (estimated) Volatilization from Water: Henry LC: 1.73E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.668E+008 hours (1.945E+007 days) Half-Life from Model Lake : 5.092E+009 hours (2.122E+008 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 2.36e-005 3.76 1000 Water 44 900 1000 Soil 55.9 1.8e+003 1000 Sediment 0.0877 8.1e+003 0 Persistence Time: 1.01e+003 hr
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