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(5-Bromo-1,2-dimethyl-8-oxo-1,8-dihydroindeno[2,1-b]pyrrol-3-yl)-N,N-dimethylmethanaminium
Cc1c(c-2c(n1C)C(=O)c3c2cc(cc3)Br)C[NH+](C)C
InChI=1S/C16H17BrN2O/c1-9-13(8-18(2)3)14-12-7-10(17)5-6-11(12)16(20)15(14)19(9)4/h5-7H,8H2,1-4H3/p+1
OYLCUBJGWXJMOR-UHFFFAOYSA-O
CSID:4158893, http://www.chemspider.com/Chemical-Structure.4158893.html (accessed 06:09, Aug 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) = 3.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 411.37 (Adapted Stein & Brown method) Melting Pt (deg C): 171.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.35E-007 (Modified Grain method) Subcooled liquid VP: 4.39E-006 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): 155 log Kow used: 3.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 58.878 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.63E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.819E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.17 (KowWin est) Log Kaw used: -9.829 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.999 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3990 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1396 (months ) Biowin4 (Primary Survey Model) : 3.0236 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1440 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1100 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): 0.000585 Pa (4.39E-006 mm Hg) Log Koa (Koawin est ): 12.999 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00513 Octanol/air (Koa) model: 2.45 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.156 Mackay model : 0.291 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 279.6369 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.540 Min Ozone Reaction: OVERALL Ozone Rate Constant = 2.213400 E-17 cm3/molecule-sec Half-Life = 0.518 Days (at 7E11 mol/cm3) Half-Life = 12.426 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.223 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6186 Log Koc: 3.791 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 = 0.904 (BCF = 8.014) log Kow used: 3.17 (estimated) Volatilization from Water: Henry LC: 3.63E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.944E+008 hours (1.227E+007 days) Half-Life from Model Lake : 3.212E+009 hours (1.338E+008 days) Removal In Wastewater Treatment: Total removal: 7.42 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.29 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 2.23e-005 0.855 1000 Water 10 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 0.378 1.3e+004 0 Persistence Time: 2.74e+003 hr
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