N-[2-(2-Chlorophenyl)-5-isopropyl-4-methyl-1H-imidazol-1-yl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
Clc1ccccc1c2nc(c(n2NC(=O)c4ccc3OCCOc3c4C)C(C)C)C
InChI=1S/C23H24ClN3O3/c1-13(2)20-15(4)25-22(17-7-5-6-8-18(17)24)27(20)26-23(28)16-9-10-19-21(14(16)3)30-12-11-29-19/h5-10,13H,11-12H2,1-4H3,(H,26,28)
XLNQTHXOKGRTAL-UHFFFAOYSA-N
CSID:8356307, http://www.chemspider.com/Chemical-Structure.8356307.html (accessed 12:57, Sep 21, 2023)
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) = 4.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 636.96 (Adapted Stein & Brown method) Melting Pt (deg C): 276.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-014 (Modified Grain method) Subcooled liquid VP: 7.91E-012 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): 0.8014 log Kow used: 4.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 20.849 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.07E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.301E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.01 (KowWin est) Log Kaw used: -12.683 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.693 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2230 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8843 (months ) Biowin4 (Primary Survey Model) : 2.9114 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4282 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5413 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): 1.05E-009 Pa (7.91E-012 mm Hg) Log Koa (Koawin est ): 16.693 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.84E+003 Octanol/air (Koa) model: 1.21E+004 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 = 253.6114 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.506 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 9.639999 E-17 cm3/molecule-sec Half-Life = 0.119 Days (at 7E11 mol/cm3) Half-Life = 2.853 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 : 5592 Log Koc: 3.748 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 = 2.384 (BCF = 242.3) log Kow used: 4.01 (estimated) Volatilization from Water: Henry LC: 5.07E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.383E+011 hours (9.93E+009 days) Half-Life from Model Lake : 2.6E+012 hours (1.083E+011 days) Removal In Wastewater Treatment: Total removal: 30.52 percent Total biodegradation: 0.32 percent Total sludge adsorption: 30.20 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 0.00413 0.747 1000 Water 9.44 1.44e+003 1000 Soil 87.7 2.88e+003 1000 Sediment 2.9 1.3e+004 0 Persistence Time: 2.55e+003 hr
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