(4-Chloro-2-hydroxyphenyl)acetic acid
c1cc(c(cc1Cl)O)CC(=O)O
InChI=1S/C8H7ClO3/c9-6-2-1-5(3-8(11)12)7(10)4-6/h1-2,4,10H,3H2,(H,11,12)
FTGUQEXOEPUPQG-UHFFFAOYSA-N
CSID:118019, http://www.chemspider.com/Chemical-Structure.118019.html (accessed 03:57, Jun 7, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 333.61 (Adapted Stein & Brown method) Melting Pt (deg C): 122.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.85E-006 (Modified Grain method) Subcooled liquid VP: 9.26E-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): 2.105e+004 log Kow used: 1.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 50865 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.41E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.149E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.59 (KowWin est) Log Kaw used: -9.856 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.446 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7195 Biowin2 (Non-Linear Model) : 0.6159 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9264 (weeks ) Biowin4 (Primary Survey Model) : 3.7699 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3775 Biowin6 (MITI Non-Linear Model): 0.2277 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2932 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): 0.0123 Pa (9.26E-005 mm Hg) Log Koa (Koawin est ): 11.446 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000243 Octanol/air (Koa) model: 0.0685 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0087 Mackay model : 0.0191 Octanol/air (Koa) model: 0.846 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.5396 E-12 cm3/molecule-sec Half-Life = 0.419 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.026 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0139 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 70.11 Log Koc: 1.846 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 = 0.500 (BCF = 3.162) log Kow used: 1.59 (estimated) Volatilization from Water: Henry LC: 3.41E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.345E+008 hours (9.772E+006 days) Half-Life from Model Lake : 2.559E+009 hours (1.066E+008 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 7.1e-005 10.1 1000 Water 27.9 360 1000 Soil 72 720 1000 Sediment 0.0699 3.24e+003 0 Persistence Time: 662 hr
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