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2-(3,5-Dimethoxyphenyl)-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CCOc1ccc(cc1OC)C2C(=C(Nc3n2nc(n3)c4cc(cc(c4)OC)OC)C)C(=O)N
InChI=1S/C24H27N5O5/c1-6-34-18-8-7-14(11-19(18)33-5)21-20(22(25)30)13(2)26-24-27-23(28-29(21)24)15-9-16(31-3)12-17(10-15)32-4/h7-12,21H,6H2,1-5H3,(H2,25,30)(H,26,27,28)
BPMOFOIGJPKQRF-UHFFFAOYSA-N
CSID:21102960, http://www.chemspider.com/Chemical-Structure.21102960.html (accessed 10:48, Jul 7, 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) = 3.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 667.43 (Adapted Stein & Brown method) Melting Pt (deg C): 290.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.38E-015 (Modified Grain method) Subcooled liquid VP: 1.24E-012 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): 2.706 log Kow used: 3.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 35.521 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.48E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.124E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.09 (KowWin est) Log Kaw used: -19.847 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.937 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0300 Biowin2 (Non-Linear Model) : 0.9979 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7488 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5816 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1681 Biowin6 (MITI Non-Linear Model): 0.0115 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2089 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): 1.65E-010 Pa (1.24E-012 mm Hg) Log Koa (Koawin est ): 22.937 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.81E+004 Octanol/air (Koa) model: 2.12E+010 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 = 235.8382 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.544 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 : 2.191E+006 Log Koc: 6.341 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 = 1.683 (BCF = 48.16) log Kow used: 3.09 (estimated) Volatilization from Water: Henry LC: 3.48E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.63E+018 hours (1.512E+017 days) Half-Life from Model Lake : 3.96E+019 hours (1.65E+018 days) Removal In Wastewater Treatment: Total removal: 6.53 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.40 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 1.08e-009 0.842 1000 Water 6.31 4.32e+003 1000 Soil 93.5 8.64e+003 1000 Sediment 0.224 3.89e+004 0 Persistence Time: 6.75e+003 hr
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