- Charge
4-{[4-(Dimethylamino)phenyl][4-(methylamino)phenyl]methylene}-N,N-dimethyl-2,5-cyclohexadien-1-iminium
CNc1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccc(cc3)N(C)C
InChI=1S/C24H27N3/c1-25-21-12-6-18(7-13-21)24(19-8-14-22(15-9-19)26(2)3)20-10-16-23(17-11-20)27(4)5/h6-17H,1-5H3/p+1
AMPCGOAFZFKBGH-UHFFFAOYSA-O
CSID:2006225, http://www.chemspider.com/Chemical-Structure.2006225.html (accessed 12:55, Apr 19, 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) = 0.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 614.40 (Adapted Stein & Brown method) Melting Pt (deg C): 266.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.03E-014 (Modified Grain method) Subcooled liquid VP: 3.1E-011 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): 2357 log Kow used: 0.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.027581 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.49E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.407E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.43 (KowWin est) Log Kaw used: -15.215 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.645 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1379 Biowin2 (Non-Linear Model) : 0.0020 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0172 (months ) Biowin4 (Primary Survey Model) : 2.9341 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5137 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4097 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): 4.13E-009 Pa (3.1E-011 mm Hg) Log Koa (Koawin est ): 15.645 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 726 Octanol/air (Koa) model: 1.08E+003 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 = 442.1140 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.419 Min Ozone Reaction: OVERALL Ozone Rate Constant = 116.815002 E-17 cm3/molecule-sec Half-Life = 0.010 Days (at 7E11 mol/cm3) Half-Life = 14.127 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 : 2.404E+006 Log Koc: 6.381 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: 0.43 (estimated) Volatilization from Water: Henry LC: 1.49E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.44E+013 hours (3.1E+012 days) Half-Life from Model Lake : 8.116E+014 hours (3.382E+013 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 8.93e-006 0.168 1000 Water 47.6 1.44e+003 1000 Soil 52.3 2.88e+003 1000 Sediment 0.095 1.3e+004 0 Persistence Time: 1.2e+003 hr
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