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- 1 of 1 defined stereocentres
2-Methyl-2-propanyl L-leucinate
O=C(OC(C)(C)C)[C@@H](N)CC(C)C
InChI=1S/C10H21NO2/c1-7(2)6-8(11)9(12)13-10(3,4)5/h7-8H,6,11H2,1-5H3/t8-/m0/s1
HBEJJYHFTZDAHZ-QMMMGPOBSA-N
CSID:5385189, http://www.chemspider.com/Chemical-Structure.5385189.html (accessed 17:54, May 16, 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) = 2.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 219.29 (Adapted Stein & Brown method) Melting Pt (deg C): 20.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.136 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 8616 log Kow used: 2.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19289 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.62E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.890E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.08 (KowWin est) Log Kaw used: -3.970 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.050 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8025 Biowin2 (Non-Linear Model) : 0.9784 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7378 (weeks-months) Biowin4 (Primary Survey Model) : 3.6963 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5497 Biowin6 (MITI Non-Linear Model): 0.5017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1474 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): 16.8 Pa (0.126 mm Hg) Log Koa (Koawin est ): 6.050 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.79E-007 Octanol/air (Koa) model: 2.75E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.45E-006 Mackay model : 1.43E-005 Octanol/air (Koa) model: 2.2E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.5151 E-12 cm3/molecule-sec Half-Life = 0.329 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.947 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.04E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 170.8 Log Koc: 2.232 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.240E-005 L/mol-sec Kb Half-Life at pH 8: 1771.708 years Kb Half-Life at pH 7: 1.772E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.903 (BCF = 7.997) log Kow used: 2.08 (estimated) Volatilization from Water: Henry LC: 2.62E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 307.2 hours (12.8 days) Half-Life from Model Lake : 3466 hours (144.4 days) Removal In Wastewater Treatment: Total removal: 2.47 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.23 percent Total to Air: 0.15 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.45 7.9 1000 Water 29.6 900 1000 Soil 69.9 1.8e+003 1000 Sediment 0.126 8.1e+003 0 Persistence Time: 812 hr
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