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1-Methyl-4-[(E)-(4,6,8-trimethyl-1-azulenyl)diazenyl]pyridinium
N(=N/c1c2c(cc1)c(cc(cc2C)C)C)\c3cc[n+](cc3)C
InChI=1S/C19H20N3/c1-13-11-14(2)17-5-6-18(19(17)15(3)12-13)21-20-16-7-9-22(4)10-8-16/h5-12H,1-4H3/q+1
BWMWDXHSGWXZSI-UHFFFAOYSA-N
CSID:9135931, http://www.chemspider.com/Chemical-Structure.9135931.html (accessed 02:11, Jul 7, 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) = 6.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 399.89 (Adapted Stein & Brown method) Melting Pt (deg C): 145.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.05E-007 (Modified Grain method) Subcooled liquid VP: 8.36E-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): 0.01453 log Kow used: 6.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.615 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.01E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.328E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.50 (KowWin est) Log Kaw used: -3.543 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.043 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3675 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2571 (weeks-months) Biowin4 (Primary Survey Model) : 3.3760 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1384 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1580 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): 0.00111 Pa (8.36E-006 mm Hg) Log Koa (Koawin est ): 10.043 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00269 Octanol/air (Koa) model: 0.00271 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0886 Mackay model : 0.177 Octanol/air (Koa) model: 0.178 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 334.3050 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.036 Min Ozone Reaction: OVERALL Ozone Rate Constant = 36.170002 E-17 cm3/molecule-sec Half-Life = 0.032 Days (at 7E11 mol/cm3) Half-Life = 45.624 Min Fraction sorbed to airborne particulates (phi): 0.133 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.588E+005 Log Koc: 5.201 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 = 1.000 (BCF = 10) log Kow used: 6.50 (estimated) Volatilization from Water: Henry LC: 7.01E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 144.1 hours (6.003 days) Half-Life from Model Lake : 1715 hours (71.44 days) Removal In Wastewater Treatment: Total removal: 93.43 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.66 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 0.00649 0.382 1000 Water 2.67 900 1000 Soil 30.7 1.8e+003 1000 Sediment 66.6 8.1e+003 0 Persistence Time: 2.82e+003 hr
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