- Charge
4-{2-[4-(Dimethylamino)phenyl]vinyl}-1-dodecylpyridinium
CCCCCCCCCCCC[n+]1ccc(cc1)C=Cc2ccc(cc2)N(C)C
InChI=1S/C27H41N2/c1-4-5-6-7-8-9-10-11-12-13-22-29-23-20-26(21-24-29)15-14-25-16-18-27(19-17-25)28(2)3/h14-21,23-24H,4-13,22H2,1-3H3/q+1
HJDWBLAETOTRKA-UHFFFAOYSA-N
CSID:132788, http://www.chemspider.com/Chemical-Structure.132788.html (accessed 22:08, 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) = 9.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 475.52 (Adapted Stein & Brown method) Melting Pt (deg C): 184.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.42E-009 (Modified Grain method) Subcooled liquid VP: 1.13E-007 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): 2.781e-005 log Kow used: 9.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0013732 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.24E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.507E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.46 (KowWin est) Log Kaw used: -4.295 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.755 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4633 Biowin2 (Non-Linear Model) : 0.0493 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3728 (weeks-months) Biowin4 (Primary Survey Model) : 3.2609 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0792 Biowin6 (MITI Non-Linear Model): 0.0203 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4198 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): 1.51E-005 Pa (1.13E-007 mm Hg) Log Koa (Koawin est ): 13.755 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.199 Octanol/air (Koa) model: 14 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.878 Mackay model : 0.941 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 274.1120 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 281.7120 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 28.095 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 27.337 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] Fraction sorbed to airborne particulates (phi): 0.909 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.383E+007 Log Koc: 7.141 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: 9.46 (estimated) Volatilization from Water: Henry LC: 1.24E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 938.8 hours (39.12 days) Half-Life from Model Lake : 1.041E+004 hours (433.7 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.00976 0.655 1000 Water 1.89 900 1000 Soil 28.4 1.8e+003 1000 Sediment 69.7 8.1e+003 0 Persistence Time: 3.12e+003 hr
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