- 1 of 1 defined stereocentres
(2S)-2-Amino-5-ethoxy-5-oxopentanoic acid (non-preferred name)
CCOC(=O)CC[C@@H](C(=O)O)N
InChI=1S/C7H13NO4/c1-2-12-6(9)4-3-5(8)7(10)11/h5H,2-4,8H2,1H3,(H,10,11)/t5-/m0/s1
XMQUEQJCYRFIQS-YFKPBYRVSA-N
CSID:2339752, http://www.chemspider.com/Chemical-Structure.2339752.html (accessed 18:49, Dec 9, 2023)
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) = -2.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 381.01 (Adapted Stein & Brown method) Melting Pt (deg C): 242.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.35E-007 (Modified Grain method) MP (exp database): 191 deg C Subcooled liquid VP: 2.4E-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): 6.331e+004 log Kow used: -2.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 80577 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 : 6.26E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.584E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.47 (KowWin est) Log Kaw used: -9.592 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.122 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0648 Biowin2 (Non-Linear Model) : 0.9983 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3413 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2528 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8471 Biowin6 (MITI Non-Linear Model): 0.8779 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.2045 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): 0.0032 Pa (2.4E-005 mm Hg) Log Koa (Koawin est ): 7.122 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000937 Octanol/air (Koa) model: 3.25E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0328 Mackay model : 0.0698 Octanol/air (Koa) model: 0.00026 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.5946 E-12 cm3/molecule-sec Half-Life = 0.257 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.086 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0513 (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 : 6.266E-002 L/mol-sec Kb Half-Life at pH 8: 128.021 days Kb Half-Life at pH 7: 3.505 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -2.47 (estimated) Volatilization from Water: Henry LC: 6.26E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.238E+008 hours (5.158E+006 days) Half-Life from Model Lake : 1.35E+009 hours (5.627E+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 0.000224 6.17 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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