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N-[2-(2-Chlorophenyl)-6-oxopyrido[3,4-e][1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-yl]acetamide
CC(=O)Nn1ccc2c(c1=O)cnc3n2nc(n3)c4ccccc4Cl
InChI=1S/C16H11ClN6O2/c1-9(24)20-22-7-6-13-11(15(22)25)8-18-16-19-14(21-23(13)16)10-4-2-3-5-12(10)17/h2-8H,1H3,(H,20,24)
WVGHHRVMEJQBOC-UHFFFAOYSA-N
CSID:17587227, http://www.chemspider.com/Chemical-Structure.17587227.html (accessed 19:55, 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) = 0.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 608.01 (Adapted Stein & Brown method) Melting Pt (deg C): 263.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.13E-013 (Modified Grain method) Subcooled liquid VP: 4.56E-011 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): 1536 log Kow used: 0.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.4162e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.49E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.434E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.68 (KowWin est) Log Kaw used: -16.215 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.895 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3962 Biowin2 (Non-Linear Model) : 0.0172 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2086 (months ) Biowin4 (Primary Survey Model) : 3.1706 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6562 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2700 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): 6.08E-009 Pa (4.56E-011 mm Hg) Log Koa (Koawin est ): 16.895 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 493 Octanol/air (Koa) model: 1.93E+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 = 55.9541 E-12 cm3/molecule-sec Half-Life = 0.191 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.294 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 : 8429 Log Koc: 3.926 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: 0.68 (estimated) Volatilization from Water: Henry LC: 1.49E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.401E+014 hours (3.084E+013 days) Half-Life from Model Lake : 8.074E+015 hours (3.364E+014 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 5.83e-007 3.4 1000 Water 46.2 1.44e+003 1000 Soil 53.7 2.88e+003 1000 Sediment 0.0942 1.3e+004 0 Persistence Time: 1.23e+003 hr
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