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- 1 of 1 defined stereocentres
Ethyl L-methioninate
CCOC(=O)[C@H](CCSC)N
InChI=1S/C7H15NO2S/c1-3-10-7(9)6(8)4-5-11-2/h6H,3-5,8H2,1-2H3/t6-/m0/s1
ARJXIGOIOGJAKR-LURJTMIESA-N
CSID:68978, http://www.chemspider.com/Chemical-Structure.68978.html (accessed 15:21, Apr 26, 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) = 0.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 246.23 (Adapted Stein & Brown method) Melting Pt (deg C): 35.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0261 (Modified Grain method) Subcooled liquid VP: 0.0323 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): 2.694e+005 log Kow used: 0.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4382e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.98E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.260E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.39 (KowWin est) Log Kaw used: -6.435 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.825 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9912 Biowin2 (Non-Linear Model) : 0.9966 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9721 (weeks ) Biowin4 (Primary Survey Model) : 3.8642 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6602 Biowin6 (MITI Non-Linear Model): 0.6894 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9382 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): 4.31 Pa (0.0323 mm Hg) Log Koa (Koawin est ): 6.825 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.97E-007 Octanol/air (Koa) model: 1.64E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.52E-005 Mackay model : 5.57E-005 Octanol/air (Koa) model: 0.000131 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.6757 E-12 cm3/molecule-sec Half-Life = 0.251 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.008 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 4.04E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 92.32 Log Koc: 1.965 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.747E-003 L/mol-sec Kb Half-Life at pH 8: 12.575 years Kb Half-Life at pH 7: 125.745 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.39 (estimated) Volatilization from Water: Henry LC: 8.98E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.681E+004 hours (3617 days) Half-Life from Model Lake : 9.471E+005 hours (3.946E+004 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.165 6.01 1000 Water 39.6 360 1000 Soil 60.2 720 1000 Sediment 0.0741 3.24e+003 0 Persistence Time: 515 hr
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