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4-Chloro-2-fluoro-5-methoxybenzaldehyde
COc1cc(c(cc1Cl)F)C=O
InChI=1S/C8H6ClFO2/c1-12-8-2-5(4-11)7(10)3-6(8)9/h2-4H,1H3
XWPDQEBSWPVPKG-UHFFFAOYSA-N
CSID:13769907, http://www.chemspider.com/Chemical-Structure.13769907.html (accessed 00:08, Jul 7, 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) = 2.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 246.87 (Adapted Stein & Brown method) Melting Pt (deg C): 47.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0192 (Modified Grain method) Subcooled liquid VP: 0.0312 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): 280.2 log Kow used: 2.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 757.13 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.87E-007 atm-m3/mole Group Method: 5.48E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.700E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.64 (KowWin est) Log Kaw used: -4.551 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.191 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0819 Biowin2 (Non-Linear Model) : 0.0580 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1331 (months ) Biowin4 (Primary Survey Model) : 3.6975 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7981 Biowin6 (MITI Non-Linear Model): 0.0573 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4640 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): 4.16 Pa (0.0312 mm Hg) Log Koa (Koawin est ): 7.191 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.21E-007 Octanol/air (Koa) model: 3.81E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.6E-005 Mackay model : 5.77E-005 Octanol/air (Koa) model: 0.000305 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.7825 E-12 cm3/molecule-sec Half-Life = 0.569 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.834 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.19E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 63.57 Log Koc: 1.803 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 = 1.330 (BCF = 21.37) log Kow used: 2.64 (estimated) Volatilization from Water: Henry LC: 5.48E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 16.07 hours Half-Life from Model Lake : 290.5 hours (12.1 days) Removal In Wastewater Treatment: Total removal: 6.29 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.39 percent Total to Air: 2.79 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.682 13.7 1000 Water 17.4 1.44e+003 1000 Soil 81.8 2.88e+003 1000 Sediment 0.196 1.3e+004 0 Persistence Time: 1.15e+003 hr
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