Try beta.chemspider
7-(2-Furylmethyl)-2-(4-methoxyphenyl)pyrido[3,4-e][1,2,4]triazolo[1,5-a]pyrimidin-6(7H)-one
COc1ccc(cc1)c2nc3ncc4c(n3n2)ccn(c4=O)Cc5ccco5
InChI=1S/C20H15N5O3/c1-27-14-6-4-13(5-7-14)18-22-20-21-11-16-17(25(20)23-18)8-9-24(19(16)26)12-15-3-2-10-28-15/h2-11H,12H2,1H3
RUJZZFQCHWIEKU-UHFFFAOYSA-N
CSID:17587199, http://www.chemspider.com/Chemical-Structure.17587199.html (accessed 16:28, 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) = 1.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 569.13 (Adapted Stein & Brown method) Melting Pt (deg C): 244.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.93E-012 (Modified Grain method) Subcooled liquid VP: 4.68E-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): 131.8 log Kow used: 1.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 302.16 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.83E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.194E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.79 (KowWin est) Log Kaw used: -16.396 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.186 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9119 Biowin2 (Non-Linear Model) : 0.9338 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2617 (weeks-months) Biowin4 (Primary Survey Model) : 3.5916 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0539 Biowin6 (MITI Non-Linear Model): 0.0059 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5512 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): 6.24E-008 Pa (4.68E-010 mm Hg) Log Koa (Koawin est ): 18.186 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 48.1 Octanol/air (Koa) model: 3.77E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 170.1470 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.754 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Reaction With Nitrate Radicals May Be Important! 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 : 7.32E+004 Log Koc: 4.865 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 = 0.680 (BCF = 4.783) log Kow used: 1.79 (estimated) Volatilization from Water: Henry LC: 9.83E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.151E+015 hours (4.795E+013 days) Half-Life from Model Lake : 1.256E+016 hours (5.231E+014 days) Removal In Wastewater Treatment: Total removal: 2.09 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.00 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 3.18e-008 1.35 1000 Water 27.1 900 1000 Soil 72.8 1.8e+003 1000 Sediment 0.0842 8.1e+003 0 Persistence Time: 1.32e+003 hr
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