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N-(2-Methoxyphenyl)-5-methyl-7-(2-nitrophenyl)-2-(2-thienyl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CC1=C(C(N2C(=N1)N=C(N2)c3cccs3)c4ccccc4[N+](=O)[O-])C(=O)Nc5ccccc5OC
InChI=1S/C24H20N6O4S/c1-14-20(23(31)26-16-9-4-6-11-18(16)34-2)21(15-8-3-5-10-17(15)30(32)33)29-24(25-14)27-22(28-29)19-12-7-13-35-19/h3-13,21H,1-2H3,(H,26,31)(H,25,27,28)
XCMWQNRBZCYPRA-UHFFFAOYSA-N
CSID:4719532, http://www.chemspider.com/Chemical-Structure.4719532.html (accessed 23:44, Apr 29, 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) = 4.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 778.39 (Adapted Stein & Brown method) Melting Pt (deg C): 342.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.08E-019 (Modified Grain method) Subcooled liquid VP: 1.27E-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): 0.08007 log Kow used: 4.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.5395 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Thiophenes Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.37E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.473E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.26 (KowWin est) Log Kaw used: -21.252 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.512 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5520 Biowin2 (Non-Linear Model) : 0.1828 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8377 (months ) Biowin4 (Primary Survey Model) : 3.3171 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.8985 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9436 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): 1.69E-013 Pa (1.27E-015 mm Hg) Log Koa (Koawin est ): 25.512 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.77E+007 Octanol/air (Koa) model: 7.98E+012 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 = 163.5810 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.785 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 : 2.587E+006 Log Koc: 6.413 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 = 2.577 (BCF = 377.9) log Kow used: 4.26 (estimated) Volatilization from Water: Henry LC: 1.37E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.446E+019 hours (3.936E+018 days) Half-Life from Model Lake : 1.03E+021 hours (4.294E+019 days) Removal In Wastewater Treatment: Total removal: 43.12 percent Total biodegradation: 0.42 percent Total sludge adsorption: 42.69 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 1.32e-007 1.1 1000 Water 8.12 1.44e+003 1000 Soil 87.3 2.88e+003 1000 Sediment 4.56 1.3e+004 0 Persistence Time: 3e+003 hr
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