Try beta.chemspider
3-(2-Pyridinyl)-1H-1,2,4-triazol-5-amine
c1ccnc(c1)c2[nH]c(nn2)N
InChI=1S/C7H7N5/c8-7-10-6(11-12-7)5-3-1-2-4-9-5/h1-4H,(H3,8,10,11,12)
VPTQEOQBSABCKV-UHFFFAOYSA-N
CSID:15003811, http://www.chemspider.com/Chemical-Structure.15003811.html (accessed 20:27, Apr 30, 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) = 0.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 378.51 (Adapted Stein & Brown method) Melting Pt (deg C): 152.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.38E-006 (Modified Grain method) Subcooled liquid VP: 2.75E-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): 2686 log Kow used: 0.11 (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 : 5.43E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.090E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.11 (KowWin est) Log Kaw used: -11.654 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.764 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2825 Biowin2 (Non-Linear Model) : 0.0560 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4939 (weeks-months) Biowin4 (Primary Survey Model) : 3.4881 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0744 Biowin6 (MITI Non-Linear Model): 0.0345 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8176 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): 0.00367 Pa (2.75E-005 mm Hg) Log Koa (Koawin est ): 11.764 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000818 Octanol/air (Koa) model: 0.143 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0287 Mackay model : 0.0614 Octanol/air (Koa) model: 0.919 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.7428 E-12 cm3/molecule-sec Half-Life = 14.400 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0451 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 917.2 Log Koc: 2.962 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: 0.11 (estimated) Volatilization from Water: Henry LC: 5.43E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.369E+010 hours (5.704E+008 days) Half-Life from Model Lake : 1.493E+011 hours (6.222E+009 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 7.8e-007 346 1000 Water 45.6 900 1000 Soil 54.3 1.8e+003 1000 Sediment 0.0886 8.1e+003 0 Persistence Time: 984 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight