- 2 of 2 defined stereocentres
(3R)-3-{[(3R)-3-Hydroxybutanoyl]oxy}-4-(trimethylammonio)butanoate
C[C@H](CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C)O
InChI=1S/C11H21NO5/c1-8(13)5-11(16)17-9(6-10(14)15)7-12(2,3)4/h8-9,13H,5-7H2,1-4H3/t8-,9-/m1/s1
UEFRDQSMQXDWTO-RKDXNWHRSA-N
CSID:13088232, http://www.chemspider.com/Chemical-Structure.13088232.html (accessed 13:02, Jun 2, 2023)
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) = -4.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 513.45 (Adapted Stein & Brown method) Melting Pt (deg C): 218.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.16E-013 (Modified Grain method) Subcooled liquid VP: 7.24E-011 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: -4.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1189e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.39E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.013E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -4.33 (KowWin est) Log Kaw used: -21.465 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.135 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0349 Biowin2 (Non-Linear Model) : 0.9951 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3152 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2335 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6988 Biowin6 (MITI Non-Linear Model): 0.7964 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3178 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): 9.65E-009 Pa (7.24E-011 mm Hg) Log Koa (Koawin est ): 17.135 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 311 Octanol/air (Koa) model: 3.35E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.5712 E-12 cm3/molecule-sec Half-Life = 0.362 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.340 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]: Total Kb for pH > 8 at 25 deg C : 7.667E-002 L/mol-sec Kb Half-Life at pH 8: 104.636 days Kb Half-Life at pH 7: 2.865 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -4.33 (estimated) Volatilization from Water: Henry LC: 8.39E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.1E+020 hours (4.582E+018 days) Half-Life from Model Lake : 1.2E+021 hours (4.998E+019 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 5.22e-012 8.68 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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