5-Methyl-7-{4-[(4-methylbenzyl)oxy]phenyl}-N-phenyl-1,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
Cc1ccc(cc1)COc2ccc(cc2)C3C(=C(N=C4N3NN=N4)C)C(=O)Nc5ccccc5
InChI=1S/C26H24N6O2/c1-17-8-10-19(11-9-17)16-34-22-14-12-20(13-15-22)24-23(18(2)27-26-29-30-31-32(24)26)25(33)28-21-6-4-3-5-7-21/h3-15,24H,16H2,1-2H3,(H,28,33)(H,27,29,31)
QWWZGLILUSHLKT-UHFFFAOYSA-N
CSID:4649775, http://www.chemspider.com/Chemical-Structure.4649775.html (accessed 23:25, Mar 28, 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) = 5.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 702.04 (Adapted Stein & Brown method) Melting Pt (deg C): 306.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.02E-016 (Modified Grain method) Subcooled liquid VP: 1.47E-013 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): 0.06113 log Kow used: 5.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.6007 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.26E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.935E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.12 (KowWin est) Log Kaw used: -18.592 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.712 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0569 Biowin2 (Non-Linear Model) : 0.9801 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0340 (months ) Biowin4 (Primary Survey Model) : 3.4138 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6020 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0018 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): 1.96E-011 Pa (1.47E-013 mm Hg) Log Koa (Koawin est ): 23.712 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.53E+005 Octanol/air (Koa) model: 1.26E+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 = 184.8483 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.694 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 : 8.552E+005 Log Koc: 5.932 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 = 3.241 (BCF = 1742) log Kow used: 5.12 (estimated) Volatilization from Water: Henry LC: 6.26E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.99E+017 hours (8.29E+015 days) Half-Life from Model Lake : 2.17E+018 hours (9.043E+016 days) Removal In Wastewater Treatment: Total removal: 81.16 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.46 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 3.35e-007 1.01 1000 Water 5.67 1.44e+003 1000 Soil 71.9 2.88e+003 1000 Sediment 22.4 1.3e+004 0 Persistence Time: 3.66e+003 hr
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