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N,N-Dimethyl-N-[2-oxo-2-(2-propyn-1-yloxy)ethyl]-1,5-hexadien-3-aminium
C[N+](C)(CC(=O)OCC#C)C(CC=C)C=C
InChI=1S/C13H20NO2/c1-6-9-12(8-3)14(4,5)11-13(15)16-10-7-2/h2,6,8,12H,1,3,9-11H2,4-5H3/q+1
AACJZWWGBLLLJC-UHFFFAOYSA-N
CSID:2668635, http://www.chemspider.com/Chemical-Structure.2668635.html (accessed 06:03, Apr 30, 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) = -1.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 435.46 (Adapted Stein & Brown method) Melting Pt (deg C): 180.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.69E-008 (Modified Grain method) Subcooled liquid VP: 1.13E-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): 8.114e+005 log Kow used: -1.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.708 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.90E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.698E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.62 (KowWin est) Log Kaw used: -11.393 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.773 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8159 Biowin2 (Non-Linear Model) : 0.9808 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8481 (weeks ) Biowin4 (Primary Survey Model) : 3.7560 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5208 Biowin6 (MITI Non-Linear Model): 0.5517 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1179 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): 0.000151 Pa (1.13E-006 mm Hg) Log Koa (Koawin est ): 9.773 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0199 Octanol/air (Koa) model: 0.00146 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.418 Mackay model : 0.614 Octanol/air (Koa) model: 0.104 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 89.6572 E-12 cm3/molecule-sec Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.432 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.403000 E-17 cm3/molecule-sec Half-Life = 0.477 Days (at 7E11 mol/cm3) Half-Life = 11.446 Hrs Fraction sorbed to airborne particulates (phi): 0.516 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 619.1 Log Koc: 2.792 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.914E+000 L/mol-sec Kb Half-Life at pH 8: 2.050 days Kb Half-Life at pH 7: 20.497 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -1.62 (estimated) Volatilization from Water: Henry LC: 9.9E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.818E+009 hours (3.674E+008 days) Half-Life from Model Lake : 9.619E+010 hours (4.008E+009 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 4.58e-006 2.29 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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