- 1 of 1 defined stereocentres
(3R)-3-Hydroxy-4-(trimethylammonio)butanoate
C[N+](C)(C)C[C@@H](CC(=O)[O-])O CopyCopied
InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1 CopyCopied
PHIQHXFUZVPYII-ZCFIWIBFSA-N CopyCopied
CSID:10455, http://www.chemspider.com/Chemical-Structure.10455.html (accessed 06:46, May 27, 2019) CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -5.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 447.86 (Adapted Stein & Brown method) Melting Pt (deg C): 188.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.38E-010 (Modified Grain method) Subcooled liquid VP: 7.05E-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): 1e+006 log Kow used: -5.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.7309e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.00E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.945E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -5.48 (KowWin est) Log Kaw used: -19.087 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.607 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9017 Biowin2 (Non-Linear Model) : 0.9217 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3653 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1287 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6120 Biowin6 (MITI Non-Linear Model): 0.7416 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3653 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): 9.4E-007 Pa (7.05E-009 mm Hg) Log Koa (Koawin est ): 13.607 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.19 Octanol/air (Koa) model: 9.93 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.2726 E-12 cm3/molecule-sec Half-Life = 0.407 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.885 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (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: -5.48 (estimated) Volatilization from Water: Henry LC: 2E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.728E+017 hours (1.554E+016 days) Half-Life from Model Lake : 4.067E+018 hours (1.695E+017 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 1.12e-011 9.77 1000 Water 34.5 208 1000 Soil 65.5 416 1000 Sediment 0.0596 1.87e+003 0 Persistence Time: 387 hr
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