Try beta.chemspider
7-(2-Methoxyphenyl)-5-methyl-N,2-diphenyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CC1=C(C(N2C(=N1)N=C(N2)c3ccccc3)c4ccccc4OC)C(=O)Nc5ccccc5
InChI=1S/C26H23N5O2/c1-17-22(25(32)28-19-13-7-4-8-14-19)23(20-15-9-10-16-21(20)33-2)31-26(27-17)29-24(30-31)18-11-5-3-6-12-18/h3-16,23H,1-2H3,(H,28,32)(H,27,29,30)
QVJCZONGLWIEQY-UHFFFAOYSA-N
CSID:4702375, http://www.chemspider.com/Chemical-Structure.4702375.html (accessed 07:45, Apr 26, 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) = 5.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 716.99 (Adapted Stein & Brown method) Melting Pt (deg C): 313.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.31E-017 (Modified Grain method) Subcooled liquid VP: 5.84E-014 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): 0.06708 log Kow used: 5.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2647 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.38E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.841E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.18 (KowWin est) Log Kaw used: -18.584 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.764 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1375 Biowin2 (Non-Linear Model) : 0.9952 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1640 (months ) Biowin4 (Primary Survey Model) : 3.5089 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5344 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5795 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): 7.79E-012 Pa (5.84E-014 mm Hg) Log Koa (Koawin est ): 23.764 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.85E+005 Octanol/air (Koa) model: 1.43E+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 = 177.9387 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.721 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 : 4.053E+006 Log Koc: 6.608 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 = 3.290 (BCF = 1950) log Kow used: 5.18 (estimated) Volatilization from Water: Henry LC: 6.38E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.919E+017 hours (7.998E+015 days) Half-Life from Model Lake : 2.094E+018 hours (8.725E+016 days) Removal In Wastewater Treatment: Total removal: 82.65 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.94 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 8.77e-007 1.04 1000 Water 5.42 1.44e+003 1000 Soil 70.2 2.88e+003 1000 Sediment 24.3 1.3e+004 0 Persistence Time: 3.74e+003 hr
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