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N,N-Dimethyl-6-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)-2,4-hexadien-1-iminium
CC1(c2ccccc2N(C1=CC=CC=CC=[N+](C)C)C)C
InChI=1S/C19H25N2/c1-19(2)16-12-9-10-13-17(16)21(5)18(19)14-8-6-7-11-15-20(3)4/h6-15H,1-5H3/q+1
BKLFNFFYHHGTTQ-UHFFFAOYSA-N
CSID:2051222, http://www.chemspider.com/Chemical-Structure.2051222.html (accessed 15:14, May 21, 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) = 0.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.06 (Adapted Stein & Brown method) Melting Pt (deg C): 221.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.14E-011 (Modified Grain method) Subcooled liquid VP: 9.01E-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): 1.445e+004 log Kow used: 0.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.44695 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.86E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.830E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.04 (KowWin est) Log Kaw used: -9.932 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.972 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2244 Biowin2 (Non-Linear Model) : 0.0071 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1103 (months ) Biowin4 (Primary Survey Model) : 3.0003 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1364 Biowin6 (MITI Non-Linear Model): 0.0057 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3238 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): 1.2E-006 Pa (9.01E-009 mm Hg) Log Koa (Koawin est ): 9.972 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.5 Octanol/air (Koa) model: 0.0023 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 0.155 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 165.8046 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 172.2646 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.774 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.745 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.378750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.947500 E-17 cm3/molecule-sec [Trans-] Half-Life = 19.948 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 14.123 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.666E+004 Log Koc: 4.885 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: 0.04 (estimated) Volatilization from Water: Henry LC: 2.86E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.434E+008 hours (1.431E+007 days) Half-Life from Model Lake : 3.746E+009 hours (1.561E+008 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 0.00452 1.44 1000 Water 49 1.44e+003 1000 Soil 50.9 2.88e+003 1000 Sediment 0.0963 1.3e+004 0 Persistence Time: 1.15e+003 hr
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