Try beta.chemspider
3,5-Diamino-N-methyl-1H-1,2,4-triazole-1-carboxamide
Nc1nc(N)n(n1)C(=O)NC
InChI=1S/C4H8N6O/c1-7-4(11)10-3(6)8-2(5)9-10/h1H3,(H,7,11)(H4,5,6,8,9)
GBSVNDQMHXUHTK-UHFFFAOYSA-N
CSID:10545003, http://www.chemspider.com/Chemical-Structure.10545003.html (accessed 23:41, 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) = -1.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 392.66 (Adapted Stein & Brown method) Melting Pt (deg C): 162.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.85E-007 (Modified Grain method) Subcooled liquid VP: 1.25E-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): 8.362e+004 log Kow used: -1.62 (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 : 4.26E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.192E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.62 (KowWin est) Log Kaw used: -14.759 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.139 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2057 Biowin2 (Non-Linear Model) : 0.0464 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5842 (weeks-months) Biowin4 (Primary Survey Model) : 3.4057 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0674 Biowin6 (MITI Non-Linear Model): 0.0119 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2009 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): 0.00167 Pa (1.25E-005 mm Hg) Log Koa (Koawin est ): 13.139 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0018 Octanol/air (Koa) model: 3.38 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.061 Mackay model : 0.126 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.1576 E-12 cm3/molecule-sec Half-Life = 1.737 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.844 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0935 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 18.16 Log Koc: 1.259 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: -1.62 (estimated) Volatilization from Water: Henry LC: 4.26E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.717E+013 hours (7.156E+011 days) Half-Life from Model Lake : 1.874E+014 hours (7.806E+012 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 6.46e-010 41.7 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
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