Try beta.chemspider
2,5-Dimethyl-6-(1-naphthylmethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(1H)-one
Cc1c(c(=O)n2c(n1)nc([nH]2)C)Cc3cccc4c3cccc4
InChI=1S/C18H16N4O/c1-11-16(17(23)22-18(19-11)20-12(2)21-22)10-14-8-5-7-13-6-3-4-9-15(13)14/h3-9H,10H2,1-2H3,(H,19,20,21)
VGCQXRUHRZYDFO-UHFFFAOYSA-N
CSID:2414333, http://www.chemspider.com/Chemical-Structure.2414333.html (accessed 13:52, Jul 3, 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) = 4.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 572.63 (Adapted Stein & Brown method) Melting Pt (deg C): 246.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.5E-012 (Modified Grain method) Subcooled liquid VP: 3.8E-010 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): 2.263 log Kow used: 4.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 40.463 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.05E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.654E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.34 (KowWin est) Log Kaw used: -12.904 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.244 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6573 Biowin2 (Non-Linear Model) : 0.3239 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4517 (weeks-months) Biowin4 (Primary Survey Model) : 3.3401 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5636 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1129 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): 5.07E-008 Pa (3.8E-010 mm Hg) Log Koa (Koawin est ): 17.244 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 59.2 Octanol/air (Koa) model: 4.31E+004 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 = 147.0100 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.873 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 : 3.036E+005 Log Koc: 5.482 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 = 2.644 (BCF = 440.7) log Kow used: 4.34 (estimated) Volatilization from Water: Henry LC: 3.05E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.349E+011 hours (1.395E+010 days) Half-Life from Model Lake : 3.653E+012 hours (1.522E+011 days) Removal In Wastewater Treatment: Total removal: 47.43 percent Total biodegradation: 0.46 percent Total sludge adsorption: 46.97 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 8.25e-005 1.19 1000 Water 10.4 900 1000 Soil 84.2 1.8e+003 1000 Sediment 5.4 8.1e+003 0 Persistence Time: 1.94e+003 hr
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