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7-(2-Ethoxyphenyl)-2-(3-hydroxypropyl)-N-(2-methoxyphenyl)-5-methyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CCOc1ccccc1C2C(=C(N=C3N2NC(=N3)CCCO)C)C(=O)Nc4ccccc4OC
InChI=1S/C25H29N5O4/c1-4-34-19-12-7-5-10-17(19)23-22(24(32)27-18-11-6-8-13-20(18)33-3)16(2)26-25-28-21(14-9-15-31)29-30(23)25/h5-8,10-13,23,31H,4,9,14-15H2,1-3H3,(H,27,32)(H,26,28,29)
YWMBACIDQVRYSD-UHFFFAOYSA-N
CSID:4469599, http://www.chemspider.com/Chemical-Structure.4469599.html (accessed 03:55, Jul 27, 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) = 3.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 746.36 (Adapted Stein & Brown method) Melting Pt (deg C): 327.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-021 (Modified Grain method) Subcooled liquid VP: 2.92E-018 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): 1.277 log Kow used: 3.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 127.79 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.31E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.254E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.49 (KowWin est) Log Kaw used: -22.663 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.153 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1596 Biowin2 (Non-Linear Model) : 0.9913 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1643 (months ) Biowin4 (Primary Survey Model) : 3.6681 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1068 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1081 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): 3.89E-016 Pa (2.92E-018 mm Hg) Log Koa (Koawin est ): 26.153 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.71E+009 Octanol/air (Koa) model: 3.49E+013 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 = 181.0448 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.709 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 : 4.631E+004 Log Koc: 4.666 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 = 1.338 (BCF = 21.79) log Kow used: 3.49 (estimated) Volatilization from Water: Henry LC: 5.31E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.374E+021 hours (9.891E+019 days) Half-Life from Model Lake : 2.59E+022 hours (1.079E+021 days) Removal In Wastewater Treatment: Total removal: 12.81 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.62 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 2.13e-006 1.03 1000 Water 9.22 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.774 1.3e+004 0 Persistence Time: 2.83e+003 hr
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