Try beta.chemspider
N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-beta-alanine
CC(C)(C)OC(=O)NCCC(=O)O
InChI=1S/C8H15NO4/c1-8(2,3)13-7(12)9-5-4-6(10)11/h4-5H2,1-3H3,(H,9,12)(H,10,11)
WCFJUSRQHZPVKY-UHFFFAOYSA-N
CSID:69265, http://www.chemspider.com/Chemical-Structure.69265.html (accessed 22:51, 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) = 1.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 296.12 (Adapted Stein & Brown method) Melting Pt (deg C): 85.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000629 (Modified Grain method) Subcooled liquid VP: 0.0024 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): 1.522e+004 log Kow used: 1.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4014e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.01E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.029E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.06 (KowWin est) Log Kaw used: -10.085 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.145 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6258 Biowin2 (Non-Linear Model) : 0.5625 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8868 (weeks ) Biowin4 (Primary Survey Model) : 4.0005 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4546 Biowin6 (MITI Non-Linear Model): 0.4833 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5019 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.32 Pa (0.0024 mm Hg) Log Koa (Koawin est ): 11.145 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.37E-006 Octanol/air (Koa) model: 0.0343 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000339 Mackay model : 0.000749 Octanol/air (Koa) model: 0.733 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.1996 E-12 cm3/molecule-sec Half-Life = 0.810 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.724 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000544 (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 : 3.146E-005 L/mol-sec Kb Half-Life at pH 8: 698.220 years Kb Half-Life at pH 7: 6982.196 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 1.06 (estimated) Volatilization from Water: Henry LC: 2.01E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.007E+008 hours (1.669E+007 days) Half-Life from Model Lake : 4.371E+009 hours (1.821E+008 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 4.47e-005 19.4 1000 Water 34.1 360 1000 Soil 65.9 720 1000 Sediment 0.0691 3.24e+003 0 Persistence Time: 613 hr
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