Try beta.chemspider
- 1 of 1 defined stereocentres
3-Hydroxytyrosine
c1cc(c(cc1C[C@@H](C(=O)O)N)O)O
InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1
WTDRDQBEARUVNC-LURJTMIESA-N
CSID:5824, http://www.chemspider.com/Chemical-Structure.5824.html (accessed 11:32, Jun 17, 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) = -2.24 Log Kow (Exper. database match) = -2.39 Exper. Ref: Sangster (1993) Log Kow (Exper. database match) = -2.74 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 419.12 (Adapted Stein & Brown method) Melting Pt (deg C): 295.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.56E-010 (Modified Grain method) MP (exp database): 270 dec deg C Subcooled liquid VP: 1.26E-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): 3.201e+005 log Kow used: -2.74 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 5000 mg/L (20 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol (Exper. database match) = 3600 mg/L ( deg C) Exper. Ref: MERCK INDEX (1996) Water Sol (Exper. database match) = 5000 mg/L (20 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.935e+005 mg/L Wat Sol (Exper. database match) = 5000.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Wat Sol (Exper. database match) = 3600.00 Exper. Ref: MERCK INDEX (1996) Wat Sol (Exper. database match) = 5000.00 Exper. Ref: BEILSTEIN 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 : 1.30E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.075E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.74 (exp database) Log Kaw used: -16.275 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.535 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1665 Biowin2 (Non-Linear Model) : 0.9873 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1904 (weeks ) Biowin4 (Primary Survey Model) : 4.0029 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3867 Biowin6 (MITI Non-Linear Model): 0.2308 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7877 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): 1.68E-005 Pa (1.26E-007 mm Hg) Log Koa (Koawin est ): 13.535 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.179 Octanol/air (Koa) model: 8.41 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.866 Mackay model : 0.935 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 96.6037 E-12 cm3/molecule-sec Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.329 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.9 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 160.6 Log Koc: 2.206 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: -2.74 (expkow database) Volatilization from Water: Henry LC: 1.3E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.324E+014 hours (2.635E+013 days) Half-Life from Model Lake : 6.899E+015 hours (2.875E+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 2.6e-010 2.66 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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