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4-(5-Propyl-1H-1,2,3-triazol-1-yl)-1,2,5-oxadiazol-3-amine
CCCc1cnnn1c2c(non2)N
InChI=1S/C7H10N6O/c1-2-3-5-4-9-12-13(5)7-6(8)10-14-11-7/h4H,2-3H2,1H3,(H2,8,10)
VYLCQNCIODFVMB-UHFFFAOYSA-N
CSID:3964675, http://www.chemspider.com/Chemical-Structure.3964675.html (accessed 00:41, May 2, 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) = 0.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 347.37 (Adapted Stein & Brown method) Melting Pt (deg C): 141.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.02E-005 (Modified Grain method) Subcooled liquid VP: 0.000152 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): 9200 log Kow used: 0.83 (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: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.32E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.833E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.83 (KowWin est) Log Kaw used: -11.268 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.098 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4760 Biowin2 (Non-Linear Model) : 0.2537 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5602 (weeks-months) Biowin4 (Primary Survey Model) : 3.3906 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0209 Biowin6 (MITI Non-Linear Model): 0.0206 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2875 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): 0.0203 Pa (0.000152 mm Hg) Log Koa (Koawin est ): 12.098 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000148 Octanol/air (Koa) model: 0.308 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00532 Mackay model : 0.0117 Octanol/air (Koa) model: 0.961 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.7134 E-12 cm3/molecule-sec Half-Life = 1.593 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.119 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00851 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 324.2 Log Koc: 2.511 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: 0.83 (estimated) Volatilization from Water: Henry LC: 1.32E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.181E+009 hours (2.575E+008 days) Half-Life from Model Lake : 6.743E+010 hours (2.81E+009 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 1.76e-006 38.2 1000 Water 42.3 900 1000 Soil 57.6 1.8e+003 1000 Sediment 0.0867 8.1e+003 0 Persistence Time: 1.03e+003 hr
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