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3-Bromo-8-hydroxy-7,7,10-trimethyl-5-oxo-6,7-dihydro-5H-benzo[b]pyrido[4,3,2-de][1,8]phenanthroline-7,10-diium
C[N+]1=CC2=C(C=C1)C3=NC4=C(C=C(C=C4)Br)C5=C3C(=C2O)[N+](CC5=O)(C)C
InChI=1S/C21H17BrN3O2/c1-24-7-6-12-14(9-24)21(27)20-18-17(16(26)10-25(20,2)3)13-8-11(22)4-5-15(13)23-19(12)18/h4-9H,10H2,1-3H3/q+1/p+1
COOQOWCGRODWBP-UHFFFAOYSA-O
CSID:10480709, http://www.chemspider.com/Chemical-Structure.10480709.html (accessed 01:23, Jun 30, 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) = 0.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 700.78 (Adapted Stein & Brown method) Melting Pt (deg C): 306.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.27E-020 (Modified Grain method) Subcooled liquid VP: 8.86E-017 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): 1793 log Kow used: 0.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2644 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.24E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.952E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.10 (KowWin est) Log Kaw used: -21.529 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.629 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6008 Biowin2 (Non-Linear Model) : 0.0175 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2630 (weeks-months) Biowin4 (Primary Survey Model) : 3.1893 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0435 Biowin6 (MITI Non-Linear Model): 0.0060 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7921 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): 1.18E-014 Pa (8.86E-017 mm Hg) Log Koa (Koawin est ): 21.629 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.54E+008 Octanol/air (Koa) model: 1.04E+009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.3525 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.641 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 116.639999 E-17 cm3/molecule-sec Half-Life = 0.010 Days (at 7E11 mol/cm3) Half-Life = 14.148 Min Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9449 Log Koc: 3.975 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 = 0.500 (BCF = 3.162) log Kow used: 0.10 (estimated) Volatilization from Water: Henry LC: 7.24E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.666E+020 hours (6.941E+018 days) Half-Life from Model Lake : 1.817E+021 hours (7.572E+019 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 2.37e-006 0.199 1000 Water 45.6 900 1000 Soil 54.3 1.8e+003 1000 Sediment 0.0886 8.1e+003 0 Persistence Time: 984 hr
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