7-(2-Methoxybenzyl)-2-methylpyrido[3,4-e][1,2,4]triazolo[1,5-a]pyrimidin-6(7H)-one
Cc1nc2ncc3c(n2n1)ccn(c3=O)Cc4ccccc4OC
InChI=1S/C17H15N5O2/c1-11-19-17-18-9-13-14(22(17)20-11)7-8-21(16(13)23)10-12-5-3-4-6-15(12)24-2/h3-9H,10H2,1-2H3
JJBUBWRPFKWZCG-UHFFFAOYSA-N
CSID:12905263, http://www.chemspider.com/Chemical-Structure.12905263.html (accessed 09:10, Apr 19, 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) = 1.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 502.64 (Adapted Stein & Brown method) Melting Pt (deg C): 213.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.3E-010 (Modified Grain method) Subcooled liquid VP: 2.35E-008 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): 859.4 log Kow used: 1.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1881.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.42E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.132E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.21 (KowWin est) Log Kaw used: -15.236 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.446 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9913 Biowin2 (Non-Linear Model) : 0.9813 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3019 (weeks-months) Biowin4 (Primary Survey Model) : 3.5981 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1177 Biowin6 (MITI Non-Linear Model): 0.0245 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6367 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): 3.13E-006 Pa (2.35E-008 mm Hg) Log Koa (Koawin est ): 16.446 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.957 Octanol/air (Koa) model: 6.85E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.972 Mackay model : 0.987 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 80.8763 E-12 cm3/molecule-sec Half-Life = 0.132 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.587 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): 0.98 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5909 Log Koc: 3.772 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 = 0.228 (BCF = 1.691) log Kow used: 1.21 (estimated) Volatilization from Water: Henry LC: 1.42E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.391E+013 hours (3.08E+012 days) Half-Life from Model Lake : 8.063E+014 hours (3.36E+013 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 9.53e-009 2.56 1000 Water 37.9 900 1000 Soil 62 1.8e+003 1000 Sediment 0.0845 8.1e+003 0 Persistence Time: 1.1e+003 hr
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