- Charge
N,N,N-Trimethyl-2-oxoethanaminium
C[N+](C)(C)CC=O CopyCopied
InChI=1S/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1 CopyCopied
SXKNCCSPZDCRFD-UHFFFAOYSA-N CopyCopied
CSID:244, http://www.chemspider.com/Chemical-Structure.244.html (accessed 19:33, May 26, 2020) CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -5.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 350.53 (Adapted Stein & Brown method) Melting Pt (deg C): 123.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-005 (Modified Grain method) Subcooled liquid VP: 0.000128 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: -5.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 73104 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.67E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.788E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -5.18 (KowWin est) Log Kaw used: -11.504 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.324 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9835 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9957 (weeks ) Biowin4 (Primary Survey Model) : 3.8970 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8610 Biowin6 (MITI Non-Linear Model): 0.9553 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3082 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): 0.0171 Pa (0.000128 mm Hg) Log Koa (Koawin est ): 6.324 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000176 Octanol/air (Koa) model: 5.18E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00631 Mackay model : 0.0139 Octanol/air (Koa) model: 4.14E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.0690 E-12 cm3/molecule-sec Half-Life = 0.344 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.131 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0101 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.582 Log Koc: 0.554 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 = 0.500 (BCF = 3.162) log Kow used: -5.18 (estimated) Volatilization from Water: Henry LC: 7.67E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.715E+009 hours (3.215E+008 days) Half-Life from Model Lake : 8.417E+010 hours (3.507E+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 1.82e-006 8.26 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight