3-Amino-N-{[(2-methyl-2-propanyl)oxy]carbonyl}alanine
CC(C)(C)OC(=O)NC(CN)C(=O)O
InChI=1S/C8H16N2O4/c1-8(2,3)14-7(13)10-5(4-9)6(11)12/h5H,4,9H2,1-3H3,(H,10,13)(H,11,12)
KRJLRVZLNABMAT-UHFFFAOYSA-N
CSID:2545703, http://www.chemspider.com/Chemical-Structure.2545703.html (accessed 02:19, Apr 20, 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) = -0.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 402.71 (Adapted Stein & Brown method) Melting Pt (deg C): 292.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.52E-009 (Modified Grain method) Subcooled liquid VP: 7.14E-006 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): 1.304e+004 log Kow used: -0.48 (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: Aliphatic Amines-acid Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.12E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.550E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.48 (KowWin est) Log Kaw used: -12.774 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.294 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7724 Biowin2 (Non-Linear Model) : 0.7591 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8781 (weeks ) Biowin4 (Primary Survey Model) : 4.0221 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3431 Biowin6 (MITI Non-Linear Model): 0.2118 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4873 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): 0.000952 Pa (7.14E-006 mm Hg) Log Koa (Koawin est ): 12.294 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00315 Octanol/air (Koa) model: 0.483 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.102 Mackay model : 0.201 Octanol/air (Koa) model: 0.975 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 48.8282 E-12 cm3/molecule-sec Half-Life = 0.219 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.629 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.152 (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 : 4.928E-006 L/mol-sec Kb Half-Life at pH 8: 4456.481 years Kb Half-Life at pH 7: 4.456E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.48 (estimated) Volatilization from Water: Henry LC: 4.12E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.031E+011 hours (8.462E+009 days) Half-Life from Model Lake : 2.215E+012 hours (9.231E+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 1.23e-007 5.26 1000 Water 38.8 360 1000 Soil 61.1 720 1000 Sediment 0.0712 3.24e+003 0 Persistence Time: 580 hr
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