Try beta.chemspider
- 1 of 1 defined stereocentres
O-Methyl-L-tyrosine
COc1ccc(cc1)C[C@@H](C(=O)O)N
InChI=1S/C10H13NO3/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1
GEYBMYRBIABFTA-VIFPVBQESA-N
CSID:2006112, http://www.chemspider.com/Chemical-Structure.2006112.html (accessed 22:57, Jun 15, 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) = -1.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 416.22 (Adapted Stein & Brown method) Melting Pt (deg C): 286.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.17E-009 (Modified Grain method) Subcooled liquid VP: 3.34E-006 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): 4184 log Kow used: -1.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1683.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.13E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.560E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.20 (KowWin est) Log Kaw used: -9.535 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.335 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0677 Biowin2 (Non-Linear Model) : 0.9920 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0238 (weeks ) Biowin4 (Primary Survey Model) : 4.0035 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4680 Biowin6 (MITI Non-Linear Model): 0.3404 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6292 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): 0.000445 Pa (3.34E-006 mm Hg) Log Koa (Koawin est ): 8.335 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00674 Octanol/air (Koa) model: 5.31E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.196 Mackay model : 0.35 Octanol/air (Koa) model: 0.00423 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 66.3409 E-12 cm3/molecule-sec Half-Life = 0.161 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.935 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.273 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 42.7 Log Koc: 1.630 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: -1.20 (estimated) Volatilization from Water: Henry LC: 7.13E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.147E+008 hours (4.781E+006 days) Half-Life from Model Lake : 1.252E+009 hours (5.215E+007 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 0.000261 3.87 1000 Water 39 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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