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N-[4-(6-Oxopyrido[3,4-e][1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-yl)phenyl]acetamide
CC(=O)Nc1ccc(cc1)n2ccc3c(c2=O)cnc4n3ncn4
InChI=1S/C16H12N6O2/c1-10(23)20-11-2-4-12(5-3-11)21-7-6-14-13(15(21)24)8-17-16-18-9-19-22(14)16/h2-9H,1H3,(H,20,23)
NTZGXBHYCUIQOI-UHFFFAOYSA-N
CSID:21301691, http://www.chemspider.com/Chemical-Structure.21301691.html (accessed 10:38, Jun 10, 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) = -0.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 575.23 (Adapted Stein & Brown method) Melting Pt (deg C): 247.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.24E-012 (Modified Grain method) Subcooled liquid VP: 3.25E-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): 711.5 log Kow used: -0.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23551 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.14E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.345E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.23 (KowWin est) Log Kaw used: -15.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.102 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0154 Biowin2 (Non-Linear Model) : 0.9790 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3829 (weeks-months) Biowin4 (Primary Survey Model) : 3.7965 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0746 Biowin6 (MITI Non-Linear Model): 0.0155 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0989 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): 4.33E-008 Pa (3.25E-010 mm Hg) Log Koa (Koawin est ): 15.102 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 69.2 Octanol/air (Koa) model: 310 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 = 41.0201 E-12 cm3/molecule-sec Half-Life = 0.261 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.129 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 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 : 852 Log Koc: 2.930 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: -0.23 (estimated) Volatilization from Water: Henry LC: 1.14E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.192E+013 hours (3.83E+012 days) Half-Life from Model Lake : 1.003E+015 hours (4.178E+013 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 7.24e-007 4.23 1000 Water 46.1 900 1000 Soil 53.9 1.8e+003 1000 Sediment 0.0889 8.1e+003 0 Persistence Time: 978 hr
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