Try beta.chemspider
alpha-Ethyl-3-hydroxytyrosine
CCC(Cc1ccc(c(c1)O)O)(C(=O)O)N
InChI=1S/C11H15NO4/c1-2-11(12,10(15)16)6-7-3-4-8(13)9(14)5-7/h3-5,13-14H,2,6,12H2,1H3,(H,15,16)
BIKJABALNOHOLC-UHFFFAOYSA-N
CSID:15256828, http://www.chemspider.com/Chemical-Structure.15256828.html (accessed 13:59, Jun 14, 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) = -1.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.73 (Adapted Stein & Brown method) Melting Pt (deg C): 297.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.37E-011 (Modified Grain method) Subcooled liquid VP: 3.72E-008 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): 1.342e+004 log Kow used: -1.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 83959 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.30E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.443E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.30 (KowWin est) Log Kaw used: -16.027 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.727 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9692 Biowin2 (Non-Linear Model) : 0.9033 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9162 (weeks ) Biowin4 (Primary Survey Model) : 3.8090 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4713 Biowin6 (MITI Non-Linear Model): 0.2561 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5657 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): 4.96E-006 Pa (3.72E-008 mm Hg) Log Koa (Koawin est ): 14.727 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.605 Octanol/air (Koa) model: 131 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.956 Mackay model : 0.98 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 81.2761 E-12 cm3/molecule-sec Half-Life = 0.132 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.579 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 474 Log Koc: 2.676 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: -1.30 (estimated) Volatilization from Water: Henry LC: 2.3E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.82E+014 hours (1.592E+013 days) Half-Life from Model Lake : 4.168E+015 hours (1.737E+014 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 2.95e-009 3.16 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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