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N-Hexanoylmethionine
CCCCCC(=O)NC(CCSC)C(=O)O
InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15)
WUVVOUFAPBDGTP-UHFFFAOYSA-N
CSID:80768, http://www.chemspider.com/Chemical-Structure.80768.html (accessed 17:49, May 3, 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) = 1.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 423.32 (Adapted Stein & Brown method) Melting Pt (deg C): 173.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.46E-008 (Modified Grain method) Subcooled liquid VP: 2.24E-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): 542.4 log Kow used: 1.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16748 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.13E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.876E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.94 (KowWin est) Log Kaw used: -11.060 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.000 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0211 Biowin2 (Non-Linear Model) : 0.9908 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2613 (days-weeks ) Biowin4 (Primary Survey Model) : 4.3509 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5307 Biowin6 (MITI Non-Linear Model): 0.4803 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0318 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): 0.000299 Pa (2.24E-006 mm Hg) Log Koa (Koawin est ): 13.000 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.01 Octanol/air (Koa) model: 2.45 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.266 Mackay model : 0.446 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.5634 E-12 cm3/molecule-sec Half-Life = 0.309 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.714 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.356 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 96.52 Log Koc: 1.985 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: 1.94 (estimated) Volatilization from Water: Henry LC: 2.13E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.323E+009 hours (1.801E+008 days) Half-Life from Model Lake : 4.716E+010 hours (1.965E+009 days) Removal In Wastewater Treatment: Total removal: 2.19 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.10 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 9.76e-006 7.43 1000 Water 23.1 208 1000 Soil 76.8 416 1000 Sediment 0.0698 1.87e+003 0 Persistence Time: 438 hr
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