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- Double-bond stereo
2-{(E)-2-[4-Methoxy-3-(4-morpholinylmethyl)phenyl]vinyl}-1-methylpyridinium
C[n+]1ccccc1/C=C/c2ccc(c(c2)CN3CCOCC3)OC
InChI=1S/C20H25N2O2/c1-21-10-4-3-5-19(21)8-6-17-7-9-20(23-2)18(15-17)16-22-11-13-24-14-12-22/h3-10,15H,11-14,16H2,1-2H3/q+1/b8-6+
XVYNYNQGRTXNBD-SOFGYWHQSA-N
CSID:4990414, http://www.chemspider.com/Chemical-Structure.4990414.html (accessed 15:54, Jun 26, 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) = 3.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 431.90 (Adapted Stein & Brown method) Melting Pt (deg C): 171.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.23E-008 (Modified Grain method) Subcooled liquid VP: 1.38E-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): 126.8 log Kow used: 3.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2405.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.66E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.428E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.33 (KowWin est) Log Kaw used: -10.504 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.834 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1719 Biowin2 (Non-Linear Model) : 0.0066 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1584 (months ) Biowin4 (Primary Survey Model) : 3.1576 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0502 Biowin6 (MITI Non-Linear Model): 0.0087 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7796 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): 0.000184 Pa (1.38E-006 mm Hg) Log Koa (Koawin est ): 13.834 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0163 Octanol/air (Koa) model: 16.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.371 Mackay model : 0.566 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 231.8495 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 239.4496 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.554 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.536 Hrs (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 = 2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.468 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.94E+004 Log Koc: 4.596 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 = 1.864 (BCF = 73.2) log Kow used: 3.33 (estimated) Volatilization from Water: Henry LC: 7.66E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.379E+009 hours (5.745E+007 days) Half-Life from Model Lake : 1.504E+010 hours (6.267E+008 days) Removal In Wastewater Treatment: Total removal: 9.71 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.55 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 6.59e-006 0.735 1000 Water 9.56 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.536 1.3e+004 0 Persistence Time: 2.79e+003 hr
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