Try beta.chemspider
Methyl 2,3,5-trichloro-6-hydroxybenzoate
COC(=O)c1c(c(cc(c1Cl)Cl)Cl)O
InChI=1S/C8H5Cl3O3/c1-14-8(13)5-6(11)3(9)2-4(10)7(5)12/h2,12H,1H3
HFKRDBIRHHPUOM-UHFFFAOYSA-N
CSID:14417611, http://www.chemspider.com/Chemical-Structure.14417611.html (accessed 07:36, Apr 25, 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) = 4.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 325.63 (Adapted Stein & Brown method) Melting Pt (deg C): 110.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.11E-005 (Modified Grain method) Subcooled liquid VP: 0.000148 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): 11.19 log Kow used: 4.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 59.959 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Salicylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.85E-006 atm-m3/mole Group Method: 1.38E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.339E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.54 (KowWin est) Log Kaw used: -4.121 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.661 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3686 Biowin2 (Non-Linear Model) : 0.1574 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2114 (months ) Biowin4 (Primary Survey Model) : 3.2518 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3872 Biowin6 (MITI Non-Linear Model): 0.0807 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): 0.0197 Pa (0.000148 mm Hg) Log Koa (Koawin est ): 8.661 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000152 Octanol/air (Koa) model: 0.000112 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00546 Mackay model : 0.012 Octanol/air (Koa) model: 0.00892 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.4005 E-12 cm3/molecule-sec Half-Life = 26.707 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00874 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 579.3 Log Koc: 2.763 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.432E+000 L/mol-sec Kb Half-Life at pH 8: 5.604 days Kb Half-Life at pH 7: 56.038 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.394 (BCF = 247.5) log Kow used: 4.54 (estimated) Volatilization from Water: Henry LC: 1.85E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 507.5 hours (21.15 days) Half-Life from Model Lake : 5670 hours (236.3 days) Removal In Wastewater Treatment: Total removal: 58.14 percent Total biodegradation: 0.54 percent Total sludge adsorption: 57.57 percent Total to Air: 0.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.26 641 1000 Water 11 1.44e+003 1000 Soil 75.9 2.88e+003 1000 Sediment 11.9 1.3e+004 0 Persistence Time: 2.02e+003 hr
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