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N,N,N-Trimethyl-2-[(3-methyl-2-butenoyl)oxy]ethanaminium
CC(=CC(=O)OCC[N+](C)(C)C)C
InChI=1S/C10H20NO2/c1-9(2)8-10(12)13-7-6-11(3,4)5/h8H,6-7H2,1-5H3/q+1
VPXGYWMXCNLDKD-UHFFFAOYSA-N
CSID:379546, http://www.chemspider.com/Chemical-Structure.379546.html (accessed 04:01, May 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) = -2.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 405.71 (Adapted Stein & Brown method) Melting Pt (deg C): 150.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.18E-007 (Modified Grain method) Subcooled liquid VP: 6.04E-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): 1e+006 log Kow used: -2.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 484.76 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.71E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.794E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.14 (KowWin est) Log Kaw used: -12.155 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.015 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8330 Biowin2 (Non-Linear Model) : 0.9884 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9277 (weeks ) Biowin4 (Primary Survey Model) : 3.8079 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5995 Biowin6 (MITI Non-Linear Model): 0.6972 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1508 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000805 Pa (6.04E-006 mm Hg) Log Koa (Koawin est ): 10.015 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00373 Octanol/air (Koa) model: 0.00254 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.119 Mackay model : 0.23 Octanol/air (Koa) model: 0.169 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 47.0035 E-12 cm3/molecule-sec Half-Life = 0.228 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.731 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.174 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 80.77 Log Koc: 1.907 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.237E-003 L/mol-sec Kb Half-Life at pH 8: 3.521 years Kb Half-Life at pH 7: 35.212 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -2.14 (estimated) Volatilization from Water: Henry LC: 1.71E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.673E+010 hours (1.947E+009 days) Half-Life from Model Lake : 5.098E+011 hours (2.124E+010 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 4.68e-007 2.21 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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