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6-(Dimethylamino)-2-[(E)-2-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)vinyl]-1-methylquinolinium
Cc1cc(c(n1c2ccccc2)C)/C=C/c3ccc4cc(ccc4[n+]3C)N(C)C
InChI=1S/C26H28N3/c1-19-17-21(20(2)29(19)24-9-7-6-8-10-24)11-13-23-14-12-22-18-25(27(3)4)15-16-26(22)28(23)5/h6-18H,1-5H3/q+1
QMHSXPLYMTVAMK-UHFFFAOYSA-N
CSID:21125, http://www.chemspider.com/Chemical-Structure.21125.html (accessed 18:18, Apr 24, 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) = 7.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 523.87 (Adapted Stein & Brown method) Melting Pt (deg C): 223.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.06E-011 (Modified Grain method) Subcooled liquid VP: 6.8E-009 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): 0.003116 log Kow used: 7.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.16185 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.00E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.173E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.14 (KowWin est) Log Kaw used: -11.786 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.926 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5976 Biowin2 (Non-Linear Model) : 0.1554 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9713 (months ) Biowin4 (Primary Survey Model) : 2.8757 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3238 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1996 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): 9.07E-007 Pa (6.8E-009 mm Hg) Log Koa (Koawin est ): 18.926 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.31 Octanol/air (Koa) model: 2.07E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 451.5839 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 459.1839 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 17.054 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 16.771 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 12.599999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec [Trans-] Half-Life = 130.971 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 65.486 Min (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.219E+007 Log Koc: 7.794 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 = 4.614 (BCF = 4.111e+004) log Kow used: 7.14 (estimated) Volatilization from Water: Henry LC: 4E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.863E+010 hours (1.193E+009 days) Half-Life from Model Lake : 3.123E+011 hours (1.301E+010 days) Removal In Wastewater Treatment: Total removal: 93.90 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.12 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 1.71e-005 0.451 1000 Water 1.26 1.44e+003 1000 Soil 42.7 2.88e+003 1000 Sediment 56 1.3e+004 0 Persistence Time: 6.14e+003 hr
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