Try beta.chemspider
5-Bromo-1-propyl-1H-indole-2,3-dione
CCCN1c2ccc(cc2C(=O)C1=O)Br
InChI=1S/C11H10BrNO2/c1-2-5-13-9-4-3-7(12)6-8(9)10(14)11(13)15/h3-4,6H,2,5H2,1H3
RSOPTJFYJLURGR-UHFFFAOYSA-N
CSID:1367900, http://www.chemspider.com/Chemical-Structure.1367900.html (accessed 18:34, May 13, 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) = 2.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 384.82 (Adapted Stein & Brown method) Melting Pt (deg C): 149.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-006 (Modified Grain method) Subcooled liquid VP: 1.94E-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): 272.3 log Kow used: 2.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 768.34 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.18E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.373E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.15 (KowWin est) Log Kaw used: -7.886 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.036 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7197 Biowin2 (Non-Linear Model) : 0.5535 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4165 (weeks-months) Biowin4 (Primary Survey Model) : 3.5128 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3318 Biowin6 (MITI Non-Linear Model): 0.1697 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0457 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): 0.00259 Pa (1.94E-005 mm Hg) Log Koa (Koawin est ): 10.036 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00116 Octanol/air (Koa) model: 0.00267 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0402 Mackay model : 0.0849 Octanol/air (Koa) model: 0.176 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.2704 E-12 cm3/molecule-sec Half-Life = 1.154 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.845 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0626 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 13.26 Log Koc: 1.122 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 = 0.957 (BCF = 9.052) log Kow used: 2.15 (estimated) Volatilization from Water: Henry LC: 3.18E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.015E+006 hours (1.256E+005 days) Half-Life from Model Lake : 3.289E+007 hours (1.37E+006 days) Removal In Wastewater Treatment: Total removal: 2.41 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.31 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 0.00304 27.7 1000 Water 20.5 900 1000 Soil 79.4 1.8e+003 1000 Sediment 0.0958 8.1e+003 0 Persistence Time: 1.49e+003 hr
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