Try beta.chemspider
5-Methyl-7-(3-pyridinyl)-2-(2-thienyl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
O=C(N)\C4=C(\N=C2\N=C(\c1sccc1)NN2C4c3cccnc3)C
InChI=1S/C16H14N6OS/c1-9-12(14(17)23)13(10-4-2-6-18-8-10)22-16(19-9)20-15(21-22)11-5-3-7-24-11/h2-8,13H,1H3,(H2,17,23)(H,19,20,21)
CQQCEWLIFONHRW-UHFFFAOYSA-N
CSID:4805434, http://www.chemspider.com/Chemical-Structure.4805434.html (accessed 16:05, May 18, 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) = 1.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 623.95 (Adapted Stein & Brown method) Melting Pt (deg C): 270.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.48E-014 (Modified Grain method) Subcooled liquid VP: 1.74E-011 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): 8050 log Kow used: 1.47 (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: Hydrazines Thiophenes Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.39E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.925E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.47 (KowWin est) Log Kaw used: -20.245 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.715 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6420 Biowin2 (Non-Linear Model) : 0.3223 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1830 (months ) Biowin4 (Primary Survey Model) : 3.5462 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5262 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1948 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): 2.32E-009 Pa (1.74E-011 mm Hg) Log Koa (Koawin est ): 21.715 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.29E+003 Octanol/air (Koa) model: 1.27E+009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 128.1516 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.002 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.295E+005 Log Koc: 5.633 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 = 0.433 (BCF = 2.708) log Kow used: 1.47 (estimated) Volatilization from Water: Henry LC: 1.39E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.748E+018 hours (3.228E+017 days) Half-Life from Model Lake : 8.453E+019 hours (3.522E+018 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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-010 1.3 1000 Water 35.3 1.44e+003 1000 Soil 64.7 2.88e+003 1000 Sediment 0.0891 1.3e+004 0 Persistence Time: 1.48e+003 hr
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