7-(2,5-Dimethoxyphenyl)-2-(3-hydroxypropyl)-5-methyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CC1=C(C(N2C(=N1)N=C(N2)CCCO)c3cc(ccc3OC)OC)C(=O)N
InChI=1S/C18H23N5O4/c1-10-15(17(19)25)16(12-9-11(26-2)6-7-13(12)27-3)23-18(20-10)21-14(22-23)5-4-8-24/h6-7,9,16,24H,4-5,8H2,1-3H3,(H2,19,25)(H,20,21,22)
SLWSUQIQEOOUHR-UHFFFAOYSA-N
CSID:4468118, http://www.chemspider.com/Chemical-Structure.4468118.html (accessed 04:11, 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) = 1.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 654.21 (Adapted Stein & Brown method) Melting Pt (deg C): 284.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.71E-018 (Modified Grain method) Subcooled liquid VP: 2.79E-015 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): 345.2 log Kow used: 1.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.8815e+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 : 7.25E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.281E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.30 (KowWin est) Log Kaw used: -22.528 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.828 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2025 Biowin2 (Non-Linear Model) : 0.9976 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3635 (weeks-months) Biowin4 (Primary Survey Model) : 3.7981 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0709 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3431 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): 3.72E-013 Pa (2.79E-015 mm Hg) Log Koa (Koawin est ): 23.828 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.06E+006 Octanol/air (Koa) model: 1.65E+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 = 159.0548 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.807 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 : 3493 Log Koc: 3.543 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 = -0.348 (BCF = 0.4491) log Kow used: 1.30 (estimated) Volatilization from Water: Henry LC: 7.25E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.561E+021 hours (6.502E+019 days) Half-Life from Model Lake : 1.702E+022 hours (7.093E+020 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 5.78e-009 1.13 1000 Water 36.5 900 1000 Soil 63.4 1.8e+003 1000 Sediment 0.084 8.1e+003 0 Persistence Time: 1.12e+003 hr
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