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1-[7-Methyl-2-(2-propyn-1-ylsulfanyl)[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CC1=C(C=NC2=NC(=NN12)SCC#C)C(=O)C
InChI=1S/C11H10N4OS/c1-4-5-17-11-13-10-12-6-9(8(3)16)7(2)15(10)14-11/h1,6H,5H2,2-3H3
QVRBKESQQFESET-UHFFFAOYSA-N
CSID:5991034, http://www.chemspider.com/Chemical-Structure.5991034.html (accessed 06:27, May 9, 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) = 1.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 386.97 (Adapted Stein & Brown method) Melting Pt (deg C): 159.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.13E-007 (Modified Grain method) Subcooled liquid VP: 1.72E-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): 1312 log Kow used: 1.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 90061 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.86E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.761E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.49 (KowWin est) Log Kaw used: -11.702 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.192 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6918 Biowin2 (Non-Linear Model) : 0.4099 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5576 (weeks-months) Biowin4 (Primary Survey Model) : 3.4017 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1967 Biowin6 (MITI Non-Linear Model): 0.0534 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0766 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): 0.00229 Pa (1.72E-005 mm Hg) Log Koa (Koawin est ): 13.192 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00131 Octanol/air (Koa) model: 3.82 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0451 Mackay model : 0.0947 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.7297 E-12 cm3/molecule-sec Half-Life = 0.639 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.672 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.0699 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 541.7 Log Koc: 2.734 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 = -0.389 (BCF = 0.4084) log Kow used: 1.49 (estimated) Volatilization from Water: Henry LC: 4.86E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.891E+010 hours (7.878E+008 days) Half-Life from Model Lake : 2.062E+011 hours (8.594E+009 days) Removal In Wastewater Treatment: Total removal: 1.97 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 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 5.92e-007 15.3 1000 Water 33.1 900 1000 Soil 66.8 1.8e+003 1000 Sediment 0.0832 8.1e+003 0 Persistence Time: 1.19e+003 hr
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