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- 1 of 1 defined stereocentres
Butyl L-tyrosinate
CCCCOC(=O)[C@H](Cc1ccc(cc1)O)N
InChI=1S/C13H19NO3/c1-2-3-8-17-13(16)12(14)9-10-4-6-11(15)7-5-10/h4-7,12,15H,2-3,8-9,14H2,1H3/t12-/m0/s1
DCAUNIBIBOKWOZ-LBPRGKRZSA-N
CSID:20000467, http://www.chemspider.com/Chemical-Structure.20000467.html (accessed 00:31, Jul 6, 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) = 2.02 Log Kow (Exper. database match) = 1.80 Exper. Ref: Huang,CH et al. (1985) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 352.50 (Adapted Stein & Brown method) Melting Pt (deg C): 122.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.29E-006 (Modified Grain method) Subcooled liquid VP: 3.03E-005 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): 3.123e+004 log Kow used: 1.80 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25260 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.39E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.289E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.80 (exp database) Log Kaw used: -9.416 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.216 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2415 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1193 (weeks ) Biowin4 (Primary Survey Model) : 4.0178 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5226 Biowin6 (MITI Non-Linear Model): 0.4723 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2773 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00404 Pa (3.03E-005 mm Hg) Log Koa (Koawin est ): 11.216 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000743 Octanol/air (Koa) model: 0.0404 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0261 Mackay model : 0.0561 Octanol/air (Koa) model: 0.764 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 74.3387 E-12 cm3/molecule-sec Half-Life = 0.144 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.727 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0411 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3261 Log Koc: 3.513 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.709E-002 L/mol-sec Kb Half-Life at pH 8: 216.263 days Kb Half-Life at pH 7: 5.921 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.686 (BCF = 4.853) log Kow used: 1.80 (expkow database) Volatilization from Water: Henry LC: 9.39E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.605E+007 hours (4.002E+006 days) Half-Life from Model Lake : 1.048E+009 hours (4.366E+007 days) Removal In Wastewater Treatment: Total removal: 2.10 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.00 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 0.000192 3.45 1000 Water 25.2 360 1000 Soil 74.7 720 1000 Sediment 0.0733 3.24e+003 0 Persistence Time: 686 hr
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