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4-Bromo-2-fluoro-3-methylbenzoic acid
Cc1c(ccc(c1F)C(=O)O)Br
InChI=1S/C8H6BrFO2/c1-4-6(9)3-2-5(7(4)10)8(11)12/h2-3H,1H3,(H,11,12)
PIMDCUNZRUXGME-UHFFFAOYSA-N
CSID:13762315, http://www.chemspider.com/Chemical-Structure.13762315.html (accessed 03:33, Jul 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) = 3.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 304.07 (Adapted Stein & Brown method) Melting Pt (deg C): 95.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000323 (Modified Grain method) Subcooled liquid VP: 0.00157 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): 57.55 log Kow used: 3.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 567.04 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 : 5.56E-008 atm-m3/mole Group Method: 5.73E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.721E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.17 (KowWin est) Log Kaw used: -5.643 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.813 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0522 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1543 (months ) Biowin4 (Primary Survey Model) : 3.3107 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6379 Biowin6 (MITI Non-Linear Model): 0.0242 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5390 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): 0.209 Pa (0.00157 mm Hg) Log Koa (Koawin est ): 8.813 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.43E-005 Octanol/air (Koa) model: 0.00016 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000517 Mackay model : 0.00115 Octanol/air (Koa) model: 0.0126 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.3539 E-12 cm3/molecule-sec Half-Life = 7.900 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 94.803 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000831 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 65.49 Log Koc: 1.816 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: 3.17 (estimated) Volatilization from Water: Henry LC: 5.73E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.56E+004 hours (650 days) Half-Life from Model Lake : 1.703E+005 hours (7096 days) Removal In Wastewater Treatment: Total removal: 7.43 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.29 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 0.233 190 1000 Water 10.9 1.44e+003 1000 Soil 88.5 2.88e+003 1000 Sediment 0.41 1.3e+004 0 Persistence Time: 2.46e+003 hr
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