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- 1 of 1 defined stereocentres
Methyl L-norleucinate
O=C(OC)[C@@H](N)CCCC
InChI=1S/C7H15NO2/c1-3-4-5-6(8)7(9)10-2/h6H,3-5,8H2,1-2H3/t6-/m0/s1
TVZNFYXAPXOARC-LURJTMIESA-N
CSID:5381814, http://www.chemspider.com/Chemical-Structure.5381814.html (accessed 07:31, Apr 23, 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) = 0.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 191.82 (Adapted Stein & Brown method) Melting Pt (deg C): 2.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.541 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.705e+005 log Kow used: 0.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4806e+005 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 : 1.12E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.062E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.79 (KowWin est) Log Kaw used: -4.339 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.129 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1149 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3413 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1796 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7556 Biowin6 (MITI Non-Linear Model): 0.8485 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6205 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): 65.7 Pa (0.493 mm Hg) Log Koa (Koawin est ): 5.129 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.56E-008 Octanol/air (Koa) model: 3.3E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.65E-006 Mackay model : 3.65E-006 Octanol/air (Koa) model: 2.64E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.2392 E-12 cm3/molecule-sec Half-Life = 0.332 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.981 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.65E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 50.06 Log Koc: 1.699 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.561E-003 L/mol-sec Kb Half-Life at pH 8: 14.070 years Kb Half-Life at pH 7: 140.699 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.79 (estimated) Volatilization from Water: Henry LC: 1.12E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 631.1 hours (26.3 days) Half-Life from Model Lake : 6986 hours (291.1 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 percent Total to Air: 0.06 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.48 7.96 1000 Water 41.4 208 1000 Soil 57 416 1000 Sediment 0.0757 1.87e+003 0 Persistence Time: 239 hr
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