Try beta.chemspider
Methyl 6-bromo-2,3-dimethoxybenzoate
COC1=C(C(=C(C=C1)Br)C(=O)OC)OC
InChI=1S/C10H11BrO4/c1-13-7-5-4-6(11)8(9(7)14-2)10(12)15-3/h4-5H,1-3H3
YKWLJHHVEGPBRJ-UHFFFAOYSA-N
CSID:9383165, http://www.chemspider.com/Chemical-Structure.9383165.html (accessed 04:49, Aug 8, 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) = 2.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 310.59 (Adapted Stein & Brown method) Melting Pt (deg C): 91.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000252 (Modified Grain method) Subcooled liquid VP: 0.00111 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): 163.9 log Kow used: 2.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 265.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.84E-008 atm-m3/mole Group Method: 4.99E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.565E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.36 (KowWin est) Log Kaw used: -5.704 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.064 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9442 Biowin2 (Non-Linear Model) : 0.9975 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4792 (weeks-months) Biowin4 (Primary Survey Model) : 3.6805 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8124 Biowin6 (MITI Non-Linear Model): 0.8140 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9344 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): 0.148 Pa (0.00111 mm Hg) Log Koa (Koawin est ): 8.064 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.03E-005 Octanol/air (Koa) model: 2.84E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000732 Mackay model : 0.00162 Octanol/air (Koa) model: 0.00227 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.6388 E-12 cm3/molecule-sec Half-Life = 1.897 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.762 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00118 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 67.68 Log Koc: 1.830 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.142E-002 L/mol-sec Kb Half-Life at pH 8: 112.327 days Kb Half-Life at pH 7: 3.075 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.120 (BCF = 13.17) log Kow used: 2.36 (estimated) Volatilization from Water: Henry LC: 4.99E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 196.3 hours (8.179 days) Half-Life from Model Lake : 2281 hours (95.02 days) Removal In Wastewater Treatment: Total removal: 3.03 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.65 percent Total to Air: 0.28 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.52 45.5 1000 Water 24.6 900 1000 Soil 73.7 1.8e+003 1000 Sediment 0.158 8.1e+003 0 Persistence Time: 906 hr
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