2-{4-[3-(4-Fluorobenzyl)-4-hydroxyphenoxy]-3,5-dimethylphenyl}-1,2,4-triazine-3,5(2H,4H)-dione
Cc1cc(cc(c1Oc2ccc(c(c2)Cc3ccc(cc3)F)O)C)n4c(=O)[nH]c(=O)cn4
InChI=1S/C24H20FN3O4/c1-14-9-19(28-24(31)27-22(30)13-26-28)10-15(2)23(14)32-20-7-8-21(29)17(12-20)11-16-3-5-18(25)6-4-16/h3-10,12-13,29H,11H2,1-2H3,(H,27,30,31)
HQXKNHQWCAXRDN-UHFFFAOYSA-N
CSID:8449952, http://www.chemspider.com/Chemical-Structure.8449952.html (accessed 02:46, Apr 19, 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) = 4.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 705.02 (Adapted Stein & Brown method) Melting Pt (deg C): 308.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.73E-018 (Modified Grain method) Subcooled liquid VP: 5.59E-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): 1.002 log Kow used: 4.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.095571 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Imides Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.84E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.123E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.52 (KowWin est) Log Kaw used: -12.935 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.455 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1429 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6081 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1471 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1869 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5899 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): 7.45E-013 Pa (5.59E-015 mm Hg) Log Koa (Koawin est ): 17.455 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.03E+006 Octanol/air (Koa) model: 7E+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 = 132.0012 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.972 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 4.007E+005 Log Koc: 5.603 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 = 2.777 (BCF = 598.7) log Kow used: 4.52 (estimated) Volatilization from Water: Henry LC: 2.84E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.292E+011 hours (1.788E+010 days) Half-Life from Model Lake : 4.682E+012 hours (1.951E+011 days) Removal In Wastewater Treatment: Total removal: 57.08 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.55 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 0.0163 1.94 1000 Water 5.42 4.32e+003 1000 Soil 85.9 8.64e+003 1000 Sediment 8.66 3.89e+004 0 Persistence Time: 5.13e+003 hr
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