Try beta.chemspider
- 1 of 1 defined stereocentres
O-Benzyl-N-methyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}tyrosine
CC(C)(C)OC(=O)N(C)[C@@H](CC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)O
InChI=1S/C22H27NO5/c1-22(2,3)28-21(26)23(4)19(20(24)25)14-16-10-12-18(13-11-16)27-15-17-8-6-5-7-9-17/h5-13,19H,14-15H2,1-4H3,(H,24,25)/t19-/m0/s1
FSNRGORPOYPIJC-IBGZPJMESA-N
CSID:5374171, http://www.chemspider.com/Chemical-Structure.5374171.html (accessed 06:55, Apr 26, 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) = 4.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 488.43 (Adapted Stein & Brown method) Melting Pt (deg C): 207.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.3E-010 (Modified Grain method) Subcooled liquid VP: 5.38E-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): 0.6162 log Kow used: 4.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.97669 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.39E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.185E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.90 (KowWin est) Log Kaw used: -11.858 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.758 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8470 Biowin2 (Non-Linear Model) : 0.8898 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3422 (weeks-months) Biowin4 (Primary Survey Model) : 3.7308 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1205 Biowin6 (MITI Non-Linear Model): 0.0108 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3873 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): 7.17E-006 Pa (5.38E-008 mm Hg) Log Koa (Koawin est ): 16.758 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.418 Octanol/air (Koa) model: 1.41E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.938 Mackay model : 0.971 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 56.0542 E-12 cm3/molecule-sec Half-Life = 0.191 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.290 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8909 Log Koc: 3.950 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.685E-013 L/mol-sec Kb Half-Life at pH 8: 2.268E+010 years Kb Half-Life at pH 7: 2.268E+011 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 4.90 (estimated) Volatilization from Water: Henry LC: 3.39E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.391E+010 hours (1.413E+009 days) Half-Life from Model Lake : 3.699E+011 hours (1.541E+010 days) Removal In Wastewater Treatment: Total removal: 74.28 percent Total biodegradation: 0.65 percent Total sludge adsorption: 73.63 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 5.01e-006 4.58 1000 Water 8.6 900 1000 Soil 75.6 1.8e+003 1000 Sediment 15.8 8.1e+003 0 Persistence Time: 2.17e+003 hr
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