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7-(1,3-Benzodioxol-5-yl)-2-(3-hydroxypropyl)-N-(2-methoxyphenyl)-5-methyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CC1=C(C(N2C(=N1)N=C(N2)CCCO)c3ccc4c(c3)OCO4)C(=O)Nc5ccccc5OC
InChI=1S/C24H25N5O5/c1-14-21(23(31)26-16-6-3-4-7-17(16)32-2)22(15-9-10-18-19(12-15)34-13-33-18)29-24(25-14)27-20(28-29)8-5-11-30/h3-4,6-7,9-10,12,22,30H,5,8,11,13H2,1-2H3,(H,26,31)(H,25,27,28)
AMQURPUIZCYQFH-UHFFFAOYSA-N
CSID:4671295, http://www.chemspider.com/Chemical-Structure.4671295.html (accessed 02:03, 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) = 2.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 757.51 (Adapted Stein & Brown method) Melting Pt (deg C): 332.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.08E-022 (Modified Grain method) Subcooled liquid VP: 1.26E-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): 3.483 log Kow used: 2.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 76.248 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.86E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.144E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.98 (KowWin est) Log Kaw used: -24.493 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 27.473 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2915 Biowin2 (Non-Linear Model) : 0.9991 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1063 (months ) Biowin4 (Primary Survey Model) : 3.7453 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0503 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0989 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): 1.68E-016 Pa (1.26E-018 mm Hg) Log Koa (Koawin est ): 27.473 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.79E+010 Octanol/air (Koa) model: 7.29E+014 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 = 195.3124 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.657 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 : 4.732E+004 Log Koc: 4.675 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 = 0.945 (BCF = 8.82) log Kow used: 2.98 (estimated) Volatilization from Water: Henry LC: 7.86E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.604E+023 hours (6.682E+021 days) Half-Life from Model Lake : 1.749E+024 hours (7.289E+022 days) Removal In Wastewater Treatment: Total removal: 5.52 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.40 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 7.98e-008 0.971 1000 Water 10.8 1.44e+003 1000 Soil 88.9 2.88e+003 1000 Sediment 0.258 1.3e+004 0 Persistence Time: 2.67e+003 hr
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