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4-(3,5-Dimethylphenoxy)-5-(ethoxymethyl)-3-iodo-6-methyl-2(1H)-pyridinone
CCOCC1=C(NC(=O)C(=C1OC2=CC(=CC(=C2)C)C)I)C
InChI=1S/C17H20INO3/c1-5-21-9-14-12(4)19-17(20)15(18)16(14)22-13-7-10(2)6-11(3)8-13/h6-8H,5,9H2,1-4H3,(H,19,20)
LLRDVYHVMMCAKC-UHFFFAOYSA-N
CSID:8200279, http://www.chemspider.com/Chemical-Structure.8200279.html (accessed 11:02, Apr 24, 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) = 3.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 504.59 (Adapted Stein & Brown method) Melting Pt (deg C): 214.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2E-010 (Modified Grain method) Subcooled liquid VP: 2.1E-008 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): 1.526 log Kow used: 3.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 51.141 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Vinyl/Allyl Ethers Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.28E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.127E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.77 (KowWin est) Log Kaw used: -10.031 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.801 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6548 Biowin2 (Non-Linear Model) : 0.4514 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0152 (months ) Biowin4 (Primary Survey Model) : 3.3873 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0133 Biowin6 (MITI Non-Linear Model): 0.0044 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9480 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): 2.8E-006 Pa (2.1E-008 mm Hg) Log Koa (Koawin est ): 13.801 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.07 Octanol/air (Koa) model: 15.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.975 Mackay model : 0.988 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 183.4436 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.700 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 23.955750 E-17 cm3/molecule-sec Half-Life = 0.048 Days (at 7E11 mol/cm3) Half-Life = 1.148 Hrs Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2089 Log Koc: 3.320 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 = 2.203 (BCF = 159.7) log Kow used: 3.77 (estimated) Volatilization from Water: Henry LC: 2.28E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.22E+008 hours (2.175E+007 days) Half-Life from Model Lake : 5.695E+009 hours (2.373E+008 days) Removal In Wastewater Treatment: Total removal: 20.77 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.52 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 0.000633 0.631 1000 Water 8.96 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 1.52 1.3e+004 0 Persistence Time: 2.81e+003 hr
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