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- 1 of 1 defined stereocentres
2-Methyl-2-propanyl L-glutaminate
CC(C)(C)OC(=O)[C@H](CCC(=O)N)N
InChI=1S/C9H18N2O3/c1-9(2,3)14-8(13)6(10)4-5-7(11)12/h6H,4-5,10H2,1-3H3,(H2,11,12)/t6-/m0/s1
VVOPSEUXHSUTJS-LURJTMIESA-N
CSID:4450081, http://www.chemspider.com/Chemical-Structure.4450081.html (accessed 07:37, Apr 24, 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) = -0.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 344.98 (Adapted Stein & Brown method) Melting Pt (deg C): 123.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.82E-005 (Modified Grain method) Subcooled liquid VP: 0.000174 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): 1.05e+004 log Kow used: -0.82 (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 Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.25E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.613E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.82 (KowWin est) Log Kaw used: -11.036 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.216 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0055 Biowin2 (Non-Linear Model) : 0.9982 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6505 (weeks-months) Biowin4 (Primary Survey Model) : 3.8802 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7311 Biowin6 (MITI Non-Linear Model): 0.7213 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0695 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): 0.0232 Pa (0.000174 mm Hg) Log Koa (Koawin est ): 10.216 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000129 Octanol/air (Koa) model: 0.00404 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00465 Mackay model : 0.0102 Octanol/air (Koa) model: 0.244 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.7233 E-12 cm3/molecule-sec Half-Life = 0.299 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.593 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00744 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 48.64 Log Koc: 1.687 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.663E-004 L/mol-sec Kb Half-Life at pH 8: 32.960 years Kb Half-Life at pH 7: 329.604 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.82 (estimated) Volatilization from Water: Henry LC: 2.25E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.701E+009 hours (1.542E+008 days) Half-Life from Model Lake : 4.037E+010 hours (1.682E+009 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 3.17e-006 7.19 1000 Water 46.4 900 1000 Soil 53.6 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 974 hr
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