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N-{2-[(1,3-Benzodioxol-5-ylcarbonyl)oxy]ethyl}-N,2-dimethyl-2-propanaminium
CC(C)(C)[NH+](C)CCOC(=O)c1ccc2c(c1)OCO2
InChI=1S/C15H21NO4/c1-15(2,3)16(4)7-8-18-14(17)11-5-6-12-13(9-11)20-10-19-12/h5-6,9H,7-8,10H2,1-4H3/p+1
IBWSHODMNZPYJC-UHFFFAOYSA-O
CSID:1298556, http://www.chemspider.com/Chemical-Structure.1298556.html (accessed 11:05, May 17, 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) = 1.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 347.18 (Adapted Stein & Brown method) Melting Pt (deg C): 114.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.03E-005 (Modified Grain method) Subcooled liquid VP: 0.000154 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): 1.213e+004 log Kow used: 1.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 38381 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 : 1.63E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.151E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.33 (KowWin est) Log Kaw used: -7.176 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.506 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2952 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2378 (months ) Biowin4 (Primary Survey Model) : 3.2128 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3493 Biowin6 (MITI Non-Linear Model): 0.0767 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5225 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): 0.0205 Pa (0.000154 mm Hg) Log Koa (Koawin est ): 8.506 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000146 Octanol/air (Koa) model: 7.87E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00525 Mackay model : 0.0116 Octanol/air (Koa) model: 0.00626 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 264.8356 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.079 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): 0.0084 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 15.19 Log Koc: 1.182 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 = 0.321 (BCF = 2.095) log Kow used: 1.33 (estimated) Volatilization from Water: Henry LC: 1.63E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.003E+005 hours (2.501E+004 days) Half-Life from Model Lake : 6.549E+006 hours (2.729E+005 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 0.012 0.82 1000 Water 39.9 1.44e+003 1000 Soil 60 2.88e+003 1000 Sediment 0.0943 1.3e+004 0 Persistence Time: 1.19e+003 hr
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