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3-Amino-2-hydroxy-2-(1H-imidazol-5-ylmethyl)-5-methylhexanoic acid
CC(C)CC(C(Cc1cnc[nH]1)(C(=O)O)O)N
InChI=1S/C11H19N3O3/c1-7(2)3-9(12)11(17,10(15)16)4-8-5-13-6-14-8/h5-7,9,17H,3-4,12H2,1-2H3,(H,13,14)(H,15,16)
WZFDNGAENBEYMA-UHFFFAOYSA-N
CSID:3768, http://www.chemspider.com/Chemical-Structure.3768.html (accessed 15:10, Jun 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) = -3.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 499.42 (Adapted Stein & Brown method) Melting Pt (deg C): 306.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.36E-013 (Modified Grain method) Subcooled liquid VP: 1.94E-010 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): 1.411e+005 log Kow used: -3.28 (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 Imidazoles-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.71E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.060E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.28 (KowWin est) Log Kaw used: -12.955 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.675 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7299 Biowin2 (Non-Linear Model) : 0.5472 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7680 (weeks ) Biowin4 (Primary Survey Model) : 3.7065 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1860 Biowin6 (MITI Non-Linear Model): 0.0570 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0884 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): 2.59E-008 Pa (1.94E-010 mm Hg) Log Koa (Koawin est ): 9.675 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 116 Octanol/air (Koa) model: 0.00116 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.085 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.1259 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.632 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (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]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -3.28 (estimated) Volatilization from Water: Henry LC: 2.71E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.356E+011 hours (1.398E+010 days) Half-Life from Model Lake : 3.661E+012 hours (1.525E+011 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 0.000686 1.26 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0714 3.24e+003 0 Persistence Time: 577 hr
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