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Methyl 5-bromo-1H-indole-3-carboxylate
COC(=O)c1c[nH]c2c1cc(cc2)Br
InChI=1S/C10H8BrNO2/c1-14-10(13)8-5-12-9-3-2-6(11)4-7(8)9/h2-5,12H,1H3
MFOKOKHNSVUKON-UHFFFAOYSA-N
CSID:251269, http://www.chemspider.com/Chemical-Structure.251269.html (accessed 02:24, Jul 6, 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) = 2.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 349.37 (Adapted Stein & Brown method) Melting Pt (deg C): 115.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.75E-005 (Modified Grain method) Subcooled liquid VP: 0.000137 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): 94.87 log Kow used: 2.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 309.45 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.27E-009 atm-m3/mole Group Method: 2.81E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.167E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.78 (KowWin est) Log Kaw used: -7.032 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.812 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6904 Biowin2 (Non-Linear Model) : 0.8584 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6419 (weeks-months) Biowin4 (Primary Survey Model) : 3.5566 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5000 Biowin6 (MITI Non-Linear Model): 0.4107 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5466 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): 0.0183 Pa (0.000137 mm Hg) Log Koa (Koawin est ): 9.812 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000164 Octanol/air (Koa) model: 0.00159 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0059 Mackay model : 0.013 Octanol/air (Koa) model: 0.113 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.6550 E-12 cm3/molecule-sec Half-Life = 0.606 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.270 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00943 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 771.8 Log Koc: 2.887 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.441 (BCF = 27.58) log Kow used: 2.78 (estimated) Volatilization from Water: Henry LC: 2.81E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.321E+005 hours (1.384E+004 days) Half-Life from Model Lake : 3.623E+006 hours (1.51E+005 days) Removal In Wastewater Treatment: Total removal: 4.20 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.09 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 0.0214 14.5 1000 Water 14.1 900 1000 Soil 85.6 1.8e+003 1000 Sediment 0.2 8.1e+003 0 Persistence Time: 1.69e+003 hr
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