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Butyl 3-hydroxytyrosinate
Oc1ccc(CC(N)C(=O)OCCCC)cc1O
InChI=1S/C13H19NO4/c1-2-3-6-18-13(17)10(14)7-9-4-5-11(15)12(16)8-9/h4-5,8,10,15-16H,2-3,6-7,14H2,1H3
QDMOINLDXCZCEK-UHFFFAOYSA-N
CSID:10440098, http://www.chemspider.com/Chemical-Structure.10440098.html (accessed 14:02, May 25, 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) = 1.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 387.34 (Adapted Stein & Brown method) Melting Pt (deg C): 154.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.72E-008 (Modified Grain method) Subcooled liquid VP: 9.98E-007 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): 4.247e+004 log Kow used: 1.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5581e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.77E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.704E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.54 (KowWin est) Log Kaw used: -13.399 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.939 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3497 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1403 (weeks ) Biowin4 (Primary Survey Model) : 4.0344 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5310 Biowin6 (MITI Non-Linear Model): 0.4491 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4534 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): 0.000133 Pa (9.98E-007 mm Hg) Log Koa (Koawin est ): 14.939 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0225 Octanol/air (Koa) model: 213 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.449 Mackay model : 0.643 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 90.8867 E-12 cm3/molecule-sec Half-Life = 0.118 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.412 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.546 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5391 Log Koc: 3.732 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.709E-002 L/mol-sec Kb Half-Life at pH 8: 216.263 days Kb Half-Life at pH 7: 5.921 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.486 (BCF = 3.063) log Kow used: 1.54 (estimated) Volatilization from Water: Henry LC: 9.77E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.538E+011 hours (3.974E+010 days) Half-Life from Model Lake : 1.04E+013 hours (4.335E+011 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 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 4.05e-008 2.82 1000 Water 28.6 360 1000 Soil 71.3 720 1000 Sediment 0.0694 3.24e+003 0 Persistence Time: 656 hr
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