3-Bromo-2,6-dimethoxybenzoic acid
COc1ccc(c(c1C(=O)O)OC)Br
InChI=1S/C9H9BrO4/c1-13-6-4-3-5(10)8(14-2)7(6)9(11)12/h3-4H,1-2H3,(H,11,12)
CUQANLQRQJHIQE-UHFFFAOYSA-N
CSID:2055133, http://www.chemspider.com/Chemical-Structure.2055133.html (accessed 22:01, Jun 9, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 346.94 (Adapted Stein & Brown method) Melting Pt (deg C): 128.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.44E-005 (Modified Grain method) Subcooled liquid VP: 0.000156 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): 565.7 log Kow used: 1.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 542.95 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 : 1.51E-010 atm-m3/mole Group Method: 1.25E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.744E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.83 (KowWin est) Log Kaw used: -8.209 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.039 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9536 Biowin2 (Non-Linear Model) : 0.9895 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4579 (weeks-months) Biowin4 (Primary Survey Model) : 3.4796 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8869 Biowin6 (MITI Non-Linear Model): 0.8653 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1077 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): 0.0208 Pa (0.000156 mm Hg) Log Koa (Koawin est ): 10.039 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000144 Octanol/air (Koa) model: 0.00269 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00518 Mackay model : 0.0114 Octanol/air (Koa) model: 0.177 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.3479 E-12 cm3/molecule-sec Half-Life = 0.391 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.693 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00829 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 12.65 Log Koc: 1.102 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: 1.83 (estimated) Volatilization from Water: Henry LC: 1.25E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 7.568E+004 hours (3153 days) Half-Life from Model Lake : 8.258E+005 hours (3.441E+004 days) Removal In Wastewater Treatment: Total removal: 2.12 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.02 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 0.104 9.39 1000 Water 27.8 900 1000 Soil 72 1.8e+003 1000 Sediment 0.0898 8.1e+003 0 Persistence Time: 1.17e+003 hr
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