Try beta.chemspider
2,4,6-Tribromobenzoic acid
c1c(cc(c(c1Br)C(=O)O)Br)Br
InChI=1S/C7H3Br3O2/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2H,(H,11,12)
GHVMJSHEGZYRQL-UHFFFAOYSA-N
CSID:215781, http://www.chemspider.com/Chemical-Structure.215781.html (accessed 03:37, Jul 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) = 3.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 361.04 (Adapted Stein & Brown method) Melting Pt (deg C): 137.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.29E-006 (Modified Grain method) Subcooled liquid VP: 7.21E-005 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): 6.269 log Kow used: 3.44 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 3500 mg/L (15 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 97.092 mg/L Wat Sol (Exper. database match) = 3500.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.86E-009 atm-m3/mole Group Method: 3.30E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.984E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.44 (KowWin est) Log Kaw used: -6.552 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.992 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4226 Biowin2 (Non-Linear Model) : 0.0090 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0861 (months ) Biowin4 (Primary Survey Model) : 2.8773 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5384 Biowin6 (MITI Non-Linear Model): 0.3450 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9108 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): 0.00961 Pa (7.21E-005 mm Hg) Log Koa (Koawin est ): 9.992 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000312 Octanol/air (Koa) model: 0.00241 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0111 Mackay model : 0.0244 Octanol/air (Koa) model: 0.162 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.7001 E-12 cm3/molecule-sec Half-Life = 15.278 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0178 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 64.16 Log Koc: 1.807 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: 3.44 (estimated) Volatilization from Water: Henry LC: 3.3E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.361E+005 hours (1.4E+004 days) Half-Life from Model Lake : 3.666E+006 hours (1.528E+005 days) Removal In Wastewater Treatment: Total removal: 11.74 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.56 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 0.016 367 1000 Water 9.36 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.693 1.3e+004 0 Persistence Time: 2.8e+003 hr
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