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5-Bromo-6-chloro-1H-indol-3-yl butyrate
CCCC(=O)Oc1c[nH]c2c1cc(c(c2)Cl)Br
InChI=1S/C12H11BrClNO2/c1-2-3-12(16)17-11-6-15-10-5-9(14)8(13)4-7(10)11/h4-6,15H,2-3H2,1H3
VZAORBVTZPOGMO-UHFFFAOYSA-N
CSID:2015675, http://www.chemspider.com/Chemical-Structure.2015675.html (accessed 23:07, Jul 1, 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) = 4.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 391.27 (Adapted Stein & Brown method) Melting Pt (deg C): 142.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.69E-007 (Modified Grain method) Subcooled liquid VP: 1.35E-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): 2.704 log Kow used: 4.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.9584 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.54E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.339E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.17 (KowWin est) Log Kaw used: -6.645 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.815 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4782 Biowin2 (Non-Linear Model) : 0.2496 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2972 (weeks-months) Biowin4 (Primary Survey Model) : 3.3011 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4109 Biowin6 (MITI Non-Linear Model): 0.1617 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2918 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): 0.0018 Pa (1.35E-005 mm Hg) Log Koa (Koawin est ): 10.815 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00167 Octanol/air (Koa) model: 0.016 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0568 Mackay model : 0.118 Octanol/air (Koa) model: 0.562 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.4747 E-12 cm3/molecule-sec Half-Life = 0.389 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.672 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0872 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4252 Log Koc: 3.629 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.772E-001 L/mol-sec Kb Half-Life at pH 8: 11.846 days Kb Half-Life at pH 7: 118.463 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.510 (BCF = 323.3) log Kow used: 4.17 (estimated) Volatilization from Water: Henry LC: 5.54E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.88E+005 hours (7835 days) Half-Life from Model Lake : 2.051E+006 hours (8.548E+004 days) Removal In Wastewater Treatment: Total removal: 38.38 percent Total biodegradation: 0.39 percent Total sludge adsorption: 37.99 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 0.0373 9.34 1000 Water 11.3 900 1000 Soil 84.7 1.8e+003 1000 Sediment 3.97 8.1e+003 0 Persistence Time: 1.78e+003 hr
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