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Ethyl 7-[4-(hexyloxy)phenyl]-5-methyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CCCCCCOc1ccc(cc1)C2C(=C(N=C3N2NC=N3)C)C(=O)OCC
InChI=1S/C21H28N4O3/c1-4-6-7-8-13-28-17-11-9-16(10-12-17)19-18(20(26)27-5-2)15(3)24-21-22-14-23-25(19)21/h9-12,14,19H,4-8,13H2,1-3H3,(H,22,23,24)
CDOHYNFNPRGNFS-UHFFFAOYSA-N
CSID:4650015, http://www.chemspider.com/Chemical-Structure.4650015.html (accessed 04:51, Jun 1, 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) = 5.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 560.84 (Adapted Stein & Brown method) Melting Pt (deg C): 241.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.53E-012 (Modified Grain method) Subcooled liquid VP: 7.66E-010 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): 0.1944 log Kow used: 5.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18.225 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.23E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.186E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.03 (KowWin est) Log Kaw used: -12.299 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.329 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9790 Biowin2 (Non-Linear Model) : 0.9967 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7299 (weeks-months) Biowin4 (Primary Survey Model) : 3.8682 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0676 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4763 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): 1.02E-007 Pa (7.66E-010 mm Hg) Log Koa (Koawin est ): 17.329 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 29.4 Octanol/air (Koa) model: 5.24E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 158.5348 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.810 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): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.61E+005 Log Koc: 5.557 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.954E-003 L/mol-sec Kb Half-Life at pH 8: 11.238 years Kb Half-Life at pH 7: 112.381 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.171 (BCF = 1482) log Kow used: 5.03 (estimated) Volatilization from Water: Henry LC: 1.23E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.334E+010 hours (3.889E+009 days) Half-Life from Model Lake : 1.018E+012 hours (4.243E+010 days) Removal In Wastewater Treatment: Total removal: 78.63 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.95 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 0.000137 1.13 1000 Water 8 900 1000 Soil 72.5 1.8e+003 1000 Sediment 19.5 8.1e+003 0 Persistence Time: 2.26e+003 hr
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