Try beta.chemspider
5-Chloro-2-fluorobenzoic acid
c1cc(c(cc1Cl)C(=O)O)F
InChI=1S/C7H4ClFO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)
WGAVMKXCDMQVNF-UHFFFAOYSA-N
CSID:2018200, http://www.chemspider.com/Chemical-Structure.2018200.html (accessed 12:32, Aug 4, 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) = 2.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 272.84 (Adapted Stein & Brown method) Melting Pt (deg C): 68.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00316 (Modified Grain method) Subcooled liquid VP: 0.00815 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): 546.2 log Kow used: 2.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1705.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.38E-008 atm-m3/mole Group Method: 1.09E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.329E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.38 (KowWin est) Log Kaw used: -5.416 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.796 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1511 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2877 (weeks-months) Biowin4 (Primary Survey Model) : 3.4518 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6180 Biowin6 (MITI Non-Linear Model): 0.0195 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4131 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): 1.09 Pa (0.00815 mm Hg) Log Koa (Koawin est ): 7.796 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.76E-006 Octanol/air (Koa) model: 1.53E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.97E-005 Mackay model : 0.000221 Octanol/air (Koa) model: 0.00123 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.7840 E-12 cm3/molecule-sec Half-Life = 13.642 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00016 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 38.81 Log Koc: 1.589 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: 2.38 (estimated) Volatilization from Water: Henry LC: 1.09E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 7098 hours (295.8 days) Half-Life from Model Lake : 7.754E+004 hours (3231 days) Removal In Wastewater Treatment: Total removal: 2.80 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.70 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.698 327 1000 Water 19.1 900 1000 Soil 80.1 1.8e+003 1000 Sediment 0.127 8.1e+003 0 Persistence Time: 1.37e+003 hr
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