5-Chloro-2-hydroxybenzaldehyde
c1cc(c(cc1Cl)C=O)O
InChI=1S/C7H5ClO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H
FUGKCSRLAQKUHG-UHFFFAOYSA-N
CSID:11971, http://www.chemspider.com/Chemical-Structure.11971.html (accessed 05:16, Apr 18, 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) = 2.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 267.30 (Adapted Stein & Brown method) Melting Pt (deg C): 67.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00078 (Modified Grain method) MP (exp database): 100.3 deg C Subcooled liquid VP: 0.00422 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): 1467 log Kow used: 2.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4903.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.30E-006 atm-m3/mole Group Method: 2.94E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.095E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.65 (KowWin est) Log Kaw used: -4.275 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.925 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8910 Biowin2 (Non-Linear Model) : 0.9990 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7253 (weeks-months) Biowin4 (Primary Survey Model) : 3.6928 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7528 Biowin6 (MITI Non-Linear Model): 0.7988 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3508 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): 0.563 Pa (0.00422 mm Hg) Log Koa (Koawin est ): 6.925 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.33E-006 Octanol/air (Koa) model: 2.07E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000193 Mackay model : 0.000426 Octanol/air (Koa) model: 0.000165 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.2224 E-12 cm3/molecule-sec Half-Life = 0.529 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.347 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000309 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 87.49 Log Koc: 1.942 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 = 1.342 (BCF = 21.96) log Kow used: 2.65 (estimated) Volatilization from Water: Henry LC: 1.3E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 564.8 hours (23.53 days) Half-Life from Model Lake : 6267 hours (261.1 days) Removal In Wastewater Treatment: Total removal: 3.67 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.49 percent Total to Air: 0.07 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.523 12.7 1000 Water 21.5 900 1000 Soil 77.7 1.8e+003 1000 Sediment 0.235 8.1e+003 0 Persistence Time: 982 hr
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