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4-[(2-Chloro-4-fluorobenzyl)oxy]-3-methoxybenzaldehyde
COc1cc(ccc1OCc2ccc(cc2Cl)F)C=O
InChI=1S/C15H12ClFO3/c1-19-15-6-10(8-18)2-5-14(15)20-9-11-3-4-12(17)7-13(11)16/h2-8H,9H2,1H3
MBESALXMWMFICO-UHFFFAOYSA-N
CSID:587433, http://www.chemspider.com/Chemical-Structure.587433.html (accessed 06:39, Apr 26, 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) = 3.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 375.00 (Adapted Stein & Brown method) Melting Pt (deg C): 130.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.95E-006 (Modified Grain method) Subcooled liquid VP: 3.34E-005 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): 6.061 log Kow used: 3.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.0448 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.28E-009 atm-m3/mole Group Method: 5.73E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.887E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.91 (KowWin est) Log Kaw used: -6.873 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.783 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1633 Biowin2 (Non-Linear Model) : 0.1144 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8404 (months ) Biowin4 (Primary Survey Model) : 3.6215 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6548 Biowin6 (MITI Non-Linear Model): 0.0150 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2529 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): 0.00445 Pa (3.34E-005 mm Hg) Log Koa (Koawin est ): 10.783 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000674 Octanol/air (Koa) model: 0.0149 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0238 Mackay model : 0.0511 Octanol/air (Koa) model: 0.544 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.9332 E-12 cm3/molecule-sec Half-Life = 0.306 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.674 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0374 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1820 Log Koc: 3.260 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 = 2.309 (BCF = 203.7) log Kow used: 3.91 (estimated) Volatilization from Water: Henry LC: 5.73E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1756 hours (73.16 days) Half-Life from Model Lake : 1.93E+004 hours (804.1 days) Removal In Wastewater Treatment: Total removal: 26.15 percent Total biodegradation: 0.29 percent Total sludge adsorption: 25.84 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.178 7.35 1000 Water 13.3 1.44e+003 1000 Soil 83.4 2.88e+003 1000 Sediment 3.19 1.3e+004 0 Persistence Time: 1.71e+003 hr
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