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N-Benzyl-2-[(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)oxy]-N-methylethanaminium
C[NH+](CCOC(=O)c1ccc2c(c1)OCCO2)Cc3ccccc3
InChI=1S/C19H21NO4/c1-20(14-15-5-3-2-4-6-15)9-10-24-19(21)16-7-8-17-18(13-16)23-12-11-22-17/h2-8,13H,9-12,14H2,1H3/p+1
NKLBRRASKVTKIJ-UHFFFAOYSA-O
CSID:3471134, http://www.chemspider.com/Chemical-Structure.3471134.html (accessed 06:33, Jun 1, 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) = 1.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 420.78 (Adapted Stein & Brown method) Melting Pt (deg C): 156.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.16E-007 (Modified Grain method) Subcooled liquid VP: 2.59E-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): 3301 log Kow used: 1.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7122.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.49E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.514E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.66 (KowWin est) Log Kaw used: -9.215 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.875 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0060 Biowin2 (Non-Linear Model) : 0.0078 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3658 (weeks-months) Biowin4 (Primary Survey Model) : 3.3018 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1427 Biowin6 (MITI Non-Linear Model): 0.0261 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3359 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): 0.000345 Pa (2.59E-006 mm Hg) Log Koa (Koawin est ): 10.875 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00869 Octanol/air (Koa) model: 0.0184 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.239 Mackay model : 0.41 Octanol/air (Koa) model: 0.596 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 289.6928 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.584 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.185000 E-17 cm3/molecule-sec Half-Life = 0.221 Days (at 7E11 mol/cm3) Half-Life = 5.305 Hrs Fraction sorbed to airborne particulates (phi): 0.324 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 268 Log Koc: 2.428 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.590E-003 L/mol-sec Kb Half-Life at pH 8: 8.480 years Kb Half-Life at pH 7: 84.799 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.578 (BCF = 3.781) log Kow used: 1.66 (estimated) Volatilization from Water: Henry LC: 1.49E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.11E+007 hours (2.962E+006 days) Half-Life from Model Lake : 7.756E+008 hours (3.232E+007 days) Removal In Wastewater Treatment: Total removal: 2.03 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.94 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 0.000223 0.759 1000 Water 29.8 900 1000 Soil 70.2 1.8e+003 1000 Sediment 0.0833 8.1e+003 0 Persistence Time: 1.25e+003 hr
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