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2-(3-Hydroxypropyl)-5-methyl-7-(3,4,5-trimethoxyphenyl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CC1=C(C(N2C(=N1)N=C(N2)CCCO)c3cc(c(c(c3)OC)OC)OC)C(=O)N
InChI=1S/C19H25N5O5/c1-10-15(18(20)26)16(24-19(21-10)22-14(23-24)6-5-7-25)11-8-12(27-2)17(29-4)13(9-11)28-3/h8-9,16,25H,5-7H2,1-4H3,(H2,20,26)(H,21,22,23)
KEZQYUHXJYFLBJ-UHFFFAOYSA-N
CSID:4467234, http://www.chemspider.com/Chemical-Structure.4467234.html (accessed 21:04, May 13, 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) = 0.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 677.87 (Adapted Stein & Brown method) Melting Pt (deg C): 295.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.7E-019 (Modified Grain method) Subcooled liquid VP: 4.86E-016 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): 810.7 log Kow used: 0.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4649e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.29E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.078E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.65 (KowWin est) Log Kaw used: -23.756 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.406 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3201 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2390 (months ) Biowin4 (Primary Survey Model) : 3.8319 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1690 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5369 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): 6.48E-014 Pa (4.86E-016 mm Hg) Log Koa (Koawin est ): 24.406 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.63E+007 Octanol/air (Koa) model: 6.25E+011 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 = 315.7538 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.390 Min 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 : 1.116E+004 Log Koc: 4.048 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: 0.65 (estimated) Volatilization from Water: Henry LC: 4.29E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.741E+022 hours (1.142E+021 days) Half-Life from Model Lake : 2.99E+023 hours (1.246E+022 days) Removal In Wastewater Treatment: Total removal: 1.86 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 1.93e-009 0.667 1000 Water 46.4 1.44e+003 1000 Soil 53.5 2.88e+003 1000 Sediment 0.0943 1.3e+004 0 Persistence Time: 1.22e+003 hr
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