Try beta.chemspider
Methyl 2,4-difluoro-3-hydroxybenzoate
COC(=O)c1ccc(c(c1F)O)F
InChI=1S/C8H6F2O3/c1-13-8(12)4-2-3-5(9)7(11)6(4)10/h2-3,11H,1H3
IASILBBAKSGQJC-UHFFFAOYSA-N
CSID:13762251, http://www.chemspider.com/Chemical-Structure.13762251.html (accessed 11:30, Jun 5, 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) = 2.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 244.08 (Adapted Stein & Brown method) Melting Pt (deg C): 50.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00912 (Modified Grain method) Subcooled liquid VP: 0.0155 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): 1712 log Kow used: 2.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3964.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.92E-009 atm-m3/mole Group Method: 1.77E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.319E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.40 (KowWin est) Log Kaw used: -6.696 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.096 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6720 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1661 (months ) Biowin4 (Primary Survey Model) : 3.8719 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6120 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8182 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): 2.07 Pa (0.0155 mm Hg) Log Koa (Koawin est ): 9.096 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.45E-006 Octanol/air (Koa) model: 0.000306 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.24E-005 Mackay model : 0.000116 Octanol/air (Koa) model: 0.0239 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.1974 E-12 cm3/molecule-sec Half-Life = 8.933 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 107.191 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 8.43E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 350.4 Log Koc: 2.545 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.002E-001 L/mol-sec Kb Half-Life at pH 8: 80.072 days Kb Half-Life at pH 7: 2.192 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.746 (BCF = 5.573) log Kow used: 2.40 (estimated) Volatilization from Water: Henry LC: 1.77E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.537E+004 hours (1890 days) Half-Life from Model Lake : 4.951E+005 hours (2.063E+004 days) Removal In Wastewater Treatment: Total removal: 2.84 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.74 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 0.101 214 1000 Water 16.3 1.44e+003 1000 Soil 83.5 2.88e+003 1000 Sediment 0.117 1.3e+004 0 Persistence Time: 2.19e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight