Try beta.chemspider
5-(Aminomethyl)-1H-1,2,4-triazol-3-amine
C(c1[nH]nc(n1)N)N
InChI=1S/C3H7N5/c4-1-2-6-3(5)8-7-2/h1,4H2,(H3,5,6,7,8)
YAJUVCFUFFPHBD-UHFFFAOYSA-N
CSID:1155591, http://www.chemspider.com/Chemical-Structure.1155591.html (accessed 00:32, Jul 6, 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) = -1.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 314.57 (Adapted Stein & Brown method) Melting Pt (deg C): 110.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000129 (Modified Grain method) Subcooled liquid VP: 0.000897 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): 1e+006 log Kow used: -1.75 (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: Aliphatic Amines Aromatic Amines Benzyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.13E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.920E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.75 (KowWin est) Log Kaw used: -11.601 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.851 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6138 Biowin2 (Non-Linear Model) : 0.6469 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8387 (weeks ) Biowin4 (Primary Survey Model) : 3.6194 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1955 Biowin6 (MITI Non-Linear Model): 0.0851 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7282 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): 0.12 Pa (0.000897 mm Hg) Log Koa (Koawin est ): 9.851 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.51E-005 Octanol/air (Koa) model: 0.00174 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000905 Mackay model : 0.002 Octanol/air (Koa) model: 0.122 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.7862 E-12 cm3/molecule-sec Half-Life = 0.359 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.309 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00145 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 57.09 Log Koc: 1.757 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: -1.75 (estimated) Volatilization from Water: Henry LC: 6.13E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.016E+010 hours (4.233E+008 days) Half-Life from Model Lake : 1.108E+011 hours (4.617E+009 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 1.45e-006 8.62 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight