- 1 of 1 defined stereocentres
O-Acetyl-L-homoserine
CC(=O)OCC[C@@H](C(=O)O)N
InChI=1S/C6H11NO4/c1-4(8)11-3-2-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/t5-/m0/s1
FCXZBWSIAGGPCB-YFKPBYRVSA-N
CSID:388506, http://www.chemspider.com/Chemical-Structure.388506.html (accessed 17:34, May 31, 2023)
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) = -2.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 369.40 (Adapted Stein & Brown method) Melting Pt (deg C): 232.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.69E-007 (Modified Grain method) Subcooled liquid VP: 4.55E-005 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): 1.935e+005 log Kow used: -2.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.5526e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.72E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.948E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.96 (KowWin est) Log Kaw used: -9.715 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.755 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0715 Biowin2 (Non-Linear Model) : 0.9986 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3723 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2730 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8394 Biowin6 (MITI Non-Linear Model): 0.8752 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1786 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): 0.00607 Pa (4.55E-005 mm Hg) Log Koa (Koawin est ): 6.755 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000495 Octanol/air (Koa) model: 1.4E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0175 Mackay model : 0.0381 Octanol/air (Koa) model: 0.000112 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.4571 E-12 cm3/molecule-sec Half-Life = 0.258 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.096 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0278 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.025E-001 L/mol-sec Kb Half-Life at pH 8: 78.232 days Kb Half-Life at pH 7: 2.142 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -2.96 (estimated) Volatilization from Water: Henry LC: 4.72E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.575E+008 hours (6.561E+006 days) Half-Life from Model Lake : 1.718E+009 hours (7.158E+007 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 0.000171 6.19 1000 Water 34.5 208 1000 Soil 65.5 416 1000 Sediment 0.0596 1.87e+003 0 Persistence Time: 387 hr
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