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Methyl 2-chloro-4-fluorobenzoate
COC(=O)c1ccc(cc1Cl)F
InChI=1S/C8H6ClFO2/c1-12-8(11)6-3-2-5(10)4-7(6)9/h2-4H,1H3
YZDLPZNWBRBZMZ-UHFFFAOYSA-N
CSID:2044237, http://www.chemspider.com/Chemical-Structure.2044237.html (accessed 01:50, 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) = 2.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 222.81 (Adapted Stein & Brown method) Melting Pt (deg C): 23.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.113 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 260.5 log Kow used: 2.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 854.35 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.00E-005 atm-m3/mole Group Method: 4.35E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.076E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.67 (KowWin est) Log Kaw used: -2.911 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.581 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1605 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3091 (weeks-months) Biowin4 (Primary Survey Model) : 3.6527 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5434 Biowin6 (MITI Non-Linear Model): 0.0134 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2398 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): 14.1 Pa (0.106 mm Hg) Log Koa (Koawin est ): 5.581 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.12E-007 Octanol/air (Koa) model: 9.35E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.67E-006 Mackay model : 1.7E-005 Octanol/air (Koa) model: 7.48E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.7696 E-12 cm3/molecule-sec Half-Life = 13.898 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.23E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 207.6 Log Koc: 2.317 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.343E-002 L/mol-sec Kb Half-Life at pH 8: 150.135 days Kb Half-Life at pH 7: 4.110 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.358 (BCF = 22.82) log Kow used: 2.67 (estimated) Volatilization from Water: Henry LC: 4.35E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 19.88 hours Half-Life from Model Lake : 332.1 hours (13.84 days) Removal In Wastewater Treatment: Total removal: 5.88 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.52 percent Total to Air: 2.25 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.78 334 1000 Water 19.6 900 1000 Soil 76.4 1.8e+003 1000 Sediment 0.222 8.1e+003 0 Persistence Time: 911 hr
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