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N-{[(2-Methyl-2-propanyl)oxy]carbonyl}alanylglycylglycine
CC(C(=O)NCC(=O)NCC(=O)O)NC(=O)OC(C)(C)C
InChI=1S/C12H21N3O6/c1-7(15-11(20)21-12(2,3)4)10(19)14-5-8(16)13-6-9(17)18/h7H,5-6H2,1-4H3,(H,13,16)(H,14,19)(H,15,20)(H,17,18)
RIBHQSRGHUDSSF-UHFFFAOYSA-N
CSID:14030640, http://www.chemspider.com/Chemical-Structure.14030640.html (accessed 01:06, Apr 30, 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) = -0.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 534.17 (Adapted Stein & Brown method) Melting Pt (deg C): 228.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.42E-011 (Modified Grain method) Subcooled liquid VP: 3.71E-009 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): 3712 log Kow used: -0.95 (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 : 2.81E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.602E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.95 (KowWin est) Log Kaw used: -15.940 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.990 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9917 Biowin2 (Non-Linear Model) : 0.9823 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5262 (weeks-months) Biowin4 (Primary Survey Model) : 4.2467 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3181 Biowin6 (MITI Non-Linear Model): 0.1585 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8793 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): 4.95E-007 Pa (3.71E-009 mm Hg) Log Koa (Koawin est ): 14.990 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.06 Octanol/air (Koa) model: 240 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.9088 E-12 cm3/molecule-sec Half-Life = 0.335 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.022 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (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: -0.95 (estimated) Volatilization from Water: Henry LC: 2.81E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.629E+014 hours (1.512E+013 days) Half-Life from Model Lake : 3.959E+015 hours (1.649E+014 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 1.42e-008 8.04 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 974 hr
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