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2-[2-(Diethylamino)ethyl]-9-hydroxy-5,11-dimethyl-4H-pyrido[4,3-b]carbazol-2-ium
CCN(CC)CC[N+]1=CCc2c(c3=Nc4ccc(cc4-c3c(c2=C1)C)O)C
InChI=1S/C23H27N3O/c1-5-25(6-2)11-12-26-10-9-18-16(4)23-22(15(3)20(18)14-26)19-13-17(27)7-8-21(19)24-23/h7-8,10,13-14H,5-6,9,11-12H2,1-4H3/p+1
AHKWIIMIXHRXSM-UHFFFAOYSA-O
CSID:2300255, http://www.chemspider.com/Chemical-Structure.2300255.html (accessed 08:13, Apr 23, 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) = -0.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 641.41 (Adapted Stein & Brown method) Melting Pt (deg C): 278.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.13E-017 (Modified Grain method) Subcooled liquid VP: 7.15E-015 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): 1.908e+004 log Kow used: -0.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.41736 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.32E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.825E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.66 (KowWin est) Log Kaw used: -14.867 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.207 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5284 Biowin2 (Non-Linear Model) : 0.0375 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3033 (weeks-months) Biowin4 (Primary Survey Model) : 3.1662 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0430 Biowin6 (MITI Non-Linear Model): 0.0041 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1327 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): 9.53E-013 Pa (7.15E-015 mm Hg) Log Koa (Koawin est ): 14.207 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.15E+006 Octanol/air (Koa) model: 39.5 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 = 479.4659 E-12 cm3/molecule-sec Half-Life = 0.022 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.062 Min Ozone Reaction: OVERALL Ozone Rate Constant = 40.297501 E-17 cm3/molecule-sec Half-Life = 0.028 Days (at 7E11 mol/cm3) Half-Life = 40.951 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 : 2.766E+005 Log Koc: 5.442 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: -0.66 (estimated) Volatilization from Water: Henry LC: 3.32E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.358E+013 hours (1.399E+012 days) Half-Life from Model Lake : 3.663E+014 hours (1.526E+013 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 0.0197 0.3 1000 Water 52.1 900 1000 Soil 47.8 1.8e+003 1000 Sediment 0.1 8.1e+003 0 Persistence Time: 640 hr
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