Try beta.chemspider
1-[5-Methyl-7-(1-methyl-1H-pyrazol-4-yl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CC1=C(C(n2c(ncn2)N1)c3cnn(c3)C)C(=O)C
InChI=1S/C12H14N6O/c1-7-10(8(2)19)11(9-4-14-17(3)5-9)18-12(16-7)13-6-15-18/h4-6,11H,1-3H3,(H,13,15,16)
VQDXHUQPOJVHGD-UHFFFAOYSA-N
CSID:12538987, http://www.chemspider.com/Chemical-Structure.12538987.html (accessed 04:37, 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) = 0.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 405.13 (Adapted Stein & Brown method) Melting Pt (deg C): 168.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.07E-007 (Modified Grain method) Subcooled liquid VP: 6.24E-006 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): 3912 log Kow used: 0.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.3442e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.81E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.798E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.86 (KowWin est) Log Kaw used: -12.131 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.991 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3977 Biowin2 (Non-Linear Model) : 0.0466 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4710 (weeks-months) Biowin4 (Primary Survey Model) : 3.3445 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0801 Biowin6 (MITI Non-Linear Model): 0.0095 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3255 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): 0.000832 Pa (6.24E-006 mm Hg) Log Koa (Koawin est ): 12.991 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00361 Octanol/air (Koa) model: 2.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.115 Mackay model : 0.224 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 149.3105 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.860 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 19.963125 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.378 Hrs Fraction sorbed to airborne particulates (phi): 0.17 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 216.3 Log Koc: 2.335 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: 0.86 (estimated) Volatilization from Water: Henry LC: 1.81E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.199E+010 hours (2.166E+009 days) Half-Life from Model Lake : 5.671E+011 hours (2.363E+010 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 2.79e-007 0.765 1000 Water 42 900 1000 Soil 57.9 1.8e+003 1000 Sediment 0.0865 8.1e+003 0 Persistence Time: 1.03e+003 hr
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