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3-(Dimethylammonio)tetracosanoate
CCCCCCCCCCCCCCCCCCCCCC(CC(=O)[O-])[NH+](C)C
InChI=1S/C26H53NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(27(2)3)24-26(28)29/h25H,4-24H2,1-3H3,(H,28,29)
WLAQYMVKTAXEKB-UHFFFAOYSA-N
CSID:2283497, http://www.chemspider.com/Chemical-Structure.2283497.html (accessed 01:41, May 21, 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) = 6.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 627.68 (Adapted Stein & Brown method) Melting Pt (deg C): 325.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.58E-015 (Modified Grain method) Subcooled liquid VP: 1.39E-011 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): 3.28e-005 log Kow used: 6.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00017345 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.38E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.216E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.82 (KowWin est) Log Kaw used: -5.249 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.069 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5274 Biowin2 (Non-Linear Model) : 0.0708 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6975 (weeks-months) Biowin4 (Primary Survey Model) : 3.6204 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5719 Biowin6 (MITI Non-Linear Model): 0.4782 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2285 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): 1.85E-009 Pa (1.39E-011 mm Hg) Log Koa (Koawin est ): 12.069 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.62E+003 Octanol/air (Koa) model: 0.288 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.958 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 125.3710 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.024 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.622E+005 Log Koc: 5.983 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 = 1.750 (BCF = 56.23) log Kow used: 6.82 (estimated) Volatilization from Water: Henry LC: 1.38E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8611 hours (358.8 days) Half-Life from Model Lake : 9.411E+004 hours (3921 days) Removal In Wastewater Treatment: Total removal: 93.75 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.97 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 0.029 2.05 1000 Water 2.24 900 1000 Soil 30.5 1.8e+003 1000 Sediment 67.2 8.1e+003 0 Persistence Time: 3.04e+003 hr
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