- 1 of 1 defined stereocentres
O-(4-Hydroxyphenyl)tyrosine
c1cc(ccc1C[C@@H](C(=O)O)N)Oc2ccc(cc2)O
InChI=1S/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)/t14-/m0/s1
KKCIOUWDFWQUBT-AWEZNQCLSA-N
CSID:4574450, http://www.chemspider.com/Chemical-Structure.4574450.html (accessed 22:52, Sep 28, 2023)
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) = 0.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.49 (Adapted Stein & Brown method) Melting Pt (deg C): 304.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.2E-012 (Modified Grain method) Subcooled liquid VP: 1.22E-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): 318 log Kow used: 0.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1116.9 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 : 2.74E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.040E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.29 (KowWin est) Log Kaw used: -13.951 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.241 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1463 Biowin2 (Non-Linear Model) : 0.9902 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9077 (weeks ) Biowin4 (Primary Survey Model) : 3.9306 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3324 Biowin6 (MITI Non-Linear Model): 0.1228 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4078 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): 1.63E-006 Pa (1.22E-008 mm Hg) Log Koa (Koawin est ): 14.241 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.84 Octanol/air (Koa) model: 42.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.985 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 78.7745 E-12 cm3/molecule-sec Half-Life = 0.136 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.629 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1508 Log Koc: 3.178 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: 0.29 (estimated) Volatilization from Water: Henry LC: 2.74E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.532E+012 hours (1.472E+011 days) Half-Life from Model Lake : 3.854E+013 hours (1.606E+012 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.09e-006 3.26 1000 Water 38 360 1000 Soil 61.9 720 1000 Sediment 0.0708 3.24e+003 0 Persistence Time: 586 hr
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