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(2S)-2-Acetamido-4-[(2-methyl-2-propanyl)oxy]-4-oxobutanoate
O=C(OC(C)(C)C)C[C@@H](C([O-])=O)NC(=O)C
InChI=1S/C10H17NO5/c1-6(12)11-7(9(14)15)5-8(13)16-10(2,3)4/h7H,5H2,1-4H3,(H,11,12)(H,14,15)/p-1/t7-/m0/s1
NKNPTCBHHPHSEA-ZETCQYMHSA-M
CSID:5382552, http://www.chemspider.com/Chemical-Structure.5382552.html (accessed 06:13, Jul 1, 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) = 0.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 393.04 (Adapted Stein & Brown method) Melting Pt (deg C): 159.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.15E-007 (Modified Grain method) Subcooled liquid VP: 1.23E-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): 1.668e+004 log Kow used: 0.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.69E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.395E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.30 (KowWin est) Log Kaw used: -11.959 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.259 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9105 Biowin2 (Non-Linear Model) : 0.9956 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9266 (weeks ) Biowin4 (Primary Survey Model) : 4.1806 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7437 Biowin6 (MITI Non-Linear Model): 0.7545 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1655 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): 0.00164 Pa (1.23E-005 mm Hg) Log Koa (Koawin est ): 12.259 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00183 Octanol/air (Koa) model: 0.446 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.062 Mackay model : 0.128 Octanol/air (Koa) model: 0.973 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.3175 E-12 cm3/molecule-sec Half-Life = 0.747 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.965 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0948 (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 : 6.428E-003 L/mol-sec Kb Half-Life at pH 8: 3.417 years Kb Half-Life at pH 7: 34.166 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.30 (estimated) Volatilization from Water: Henry LC: 2.69E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.31E+010 hours (1.379E+009 days) Half-Life from Model Lake : 3.611E+011 hours (1.504E+010 days) Removal In Wastewater Treatment: Total removal: 1.85 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 6.78e-007 17.9 1000 Water 38 360 1000 Soil 62 720 1000 Sediment 0.0708 3.24e+003 0 Persistence Time: 586 hr
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