Try beta.chemspider
5,7-Dimethyl[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylic acid
Cc1cc(n2c(nnc2n1)C(=O)O)C
InChI=1S/C8H8N4O2/c1-4-3-5(2)12-6(7(13)14)10-11-8(12)9-4/h3H,1-2H3,(H,13,14)
YFTGQBVYIOJXMV-UHFFFAOYSA-N
CSID:963169, http://www.chemspider.com/Chemical-Structure.963169.html (accessed 18:38, Apr 25, 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) = 0.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 363.00 (Adapted Stein & Brown method) Melting Pt (deg C): 148.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.59E-006 (Modified Grain method) Subcooled liquid VP: 6.47E-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): 8327 log Kow used: 0.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.6917e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.33E-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: 0.89 (KowWin est) Log Kaw used: -11.419 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.309 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9423 Biowin2 (Non-Linear Model) : 0.9793 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7127 (weeks-months) Biowin4 (Primary Survey Model) : 3.4412 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6085 Biowin6 (MITI Non-Linear Model): 0.5392 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2627 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): 0.00863 Pa (6.47E-005 mm Hg) Log Koa (Koawin est ): 12.309 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000348 Octanol/air (Koa) model: 0.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0124 Mackay model : 0.0271 Octanol/air (Koa) model: 0.976 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.8091 E-12 cm3/molecule-sec Half-Life = 5.912 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 70.947 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0197 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 25.85 Log Koc: 1.412 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: 0.89 (estimated) Volatilization from Water: Henry LC: 9.33E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.699E+009 hours (3.625E+008 days) Half-Life from Model Lake : 9.49E+010 hours (3.954E+009 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 1.24e-006 142 1000 Water 41.8 900 1000 Soil 58.1 1.8e+003 1000 Sediment 0.0864 8.1e+003 0 Persistence Time: 1.04e+003 hr
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