5-Phenyl-7-(3,4,5-trimethoxyphenyl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
COc1cc(cc(c1OC)OC)C2C=C(N=C3N2NC=N3)c4ccccc4
InChI=1S/C20H20N4O3/c1-25-17-9-14(10-18(26-2)19(17)27-3)16-11-15(13-7-5-4-6-8-13)23-20-21-12-22-24(16)20/h4-12,16H,1-3H3,(H,21,22,23)
XHNUQSVOCQHISV-UHFFFAOYSA-N
CSID:4780237, http://www.chemspider.com/Chemical-Structure.4780237.html (accessed 07:09, Apr 20, 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) = 3.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 562.69 (Adapted Stein & Brown method) Melting Pt (deg C): 241.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.08E-012 (Modified Grain method) Subcooled liquid VP: 6.86E-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): 10.75 log Kow used: 3.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 44.898 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.50E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.374E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.13 (KowWin est) Log Kaw used: -14.212 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.342 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0979 Biowin2 (Non-Linear Model) : 0.9983 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2415 (months ) Biowin4 (Primary Survey Model) : 3.5582 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0916 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6806 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): 9.15E-008 Pa (6.86E-010 mm Hg) Log Koa (Koawin est ): 17.342 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 32.8 Octanol/air (Koa) model: 5.4E+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 = 347.2177 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.179 Min Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 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 : 1.017E+006 Log Koc: 6.007 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 = 1.710 (BCF = 51.33) log Kow used: 3.13 (estimated) Volatilization from Water: Henry LC: 1.5E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.451E+012 hours (3.105E+011 days) Half-Life from Model Lake : 8.128E+013 hours (3.387E+012 days) Removal In Wastewater Treatment: Total removal: 6.96 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.83 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 1.57e-006 0.541 1000 Water 10.2 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 0.348 1.3e+004 0 Persistence Time: 2.73e+003 hr
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