N-[5-(4-Chlorophenyl)-1H-1,2,4-triazol-3-yl]-2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide
Cc1c(c(=O)oc2c1c(cc(c2)OC)OC)CC(=O)Nc3nc([nH]n3)c4ccc(cc4)Cl
InChI=1S/C22H19ClN4O5/c1-11-15(21(29)32-17-9-14(30-2)8-16(31-3)19(11)17)10-18(28)24-22-25-20(26-27-22)12-4-6-13(23)7-5-12/h4-9H,10H2,1-3H3,(H2,24,25,26,27,28)
HJCBWUIMAOLVOT-UHFFFAOYSA-N
CSID:17480507, http://www.chemspider.com/Chemical-Structure.17480507.html (accessed 15:58, Mar 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) = 3.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 721.34 (Adapted Stein & Brown method) Melting Pt (deg C): 315.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.38E-017 (Modified Grain method) Subcooled liquid VP: 4.46E-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): 0.6485 log Kow used: 3.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.741 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.08E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.197E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.90 (KowWin est) Log Kaw used: -17.481 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.381 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9967 Biowin2 (Non-Linear Model) : 0.9970 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9571 (months ) Biowin4 (Primary Survey Model) : 3.6148 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3258 Biowin6 (MITI Non-Linear Model): 0.0256 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3915 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): 5.95E-012 Pa (4.46E-014 mm Hg) Log Koa (Koawin est ): 21.381 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.04E+005 Octanol/air (Koa) model: 5.9E+008 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 = 240.9957 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.533 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min 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 : 4.192E+004 Log Koc: 4.622 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 = 2.303 (BCF = 200.9) log Kow used: 3.90 (estimated) Volatilization from Water: Henry LC: 8.08E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.545E+016 hours (6.439E+014 days) Half-Life from Model Lake : 1.686E+017 hours (7.025E+015 days) Removal In Wastewater Treatment: Total removal: 25.72 percent Total biodegradation: 0.29 percent Total sludge adsorption: 25.43 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 1.9e-005 0.24 1000 Water 8.63 1.44e+003 1000 Soil 89.3 2.88e+003 1000 Sediment 2.02 1.3e+004 0 Persistence Time: 2.9e+003 hr
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