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4-Nitrobenzyl N-{[(2-methyl-2-propanyl)oxy]carbonyl}tyrosinate
CC(C)(C)OC(=O)NC(Cc1ccc(cc1)O)C(=O)OCc2ccc(cc2)[N+](=O)[O-]
InChI=1S/C21H24N2O7/c1-21(2,3)30-20(26)22-18(12-14-6-10-17(24)11-7-14)19(25)29-13-15-4-8-16(9-5-15)23(27)28/h4-11,18,24H,12-13H2,1-3H3,(H,22,26)
GMDNMQPTZZXDTE-UHFFFAOYSA-N
CSID:2052322, http://www.chemspider.com/Chemical-Structure.2052322.html (accessed 15:02, Jun 30, 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) = 4.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 504.28 (Adapted Stein & Brown method) Melting Pt (deg C): 214.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.6E-011 (Modified Grain method) Subcooled liquid VP: 2.72E-009 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): 0.5081 log Kow used: 4.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.4444 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.43E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.804E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.53 (KowWin est) Log Kaw used: -14.853 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.383 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4845 Biowin2 (Non-Linear Model) : 0.3631 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9722 (months ) Biowin4 (Primary Survey Model) : 3.3789 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3773 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7568 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): 3.63E-007 Pa (2.72E-009 mm Hg) Log Koa (Koawin est ): 19.383 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.27 Octanol/air (Koa) model: 5.93E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.7417 E-12 cm3/molecule-sec Half-Life = 0.203 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.434 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.863E+004 Log Koc: 4.994 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.464E-001 L/mol-sec Kb Half-Life at pH 8: 54.798 days Kb Half-Life at pH 7: 1.500 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.787 (BCF = 613) log Kow used: 4.53 (estimated) Volatilization from Water: Henry LC: 3.43E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.483E+013 hours (1.451E+012 days) Half-Life from Model Lake : 3.8E+014 hours (1.583E+013 days) Removal In Wastewater Treatment: Total removal: 57.60 percent Total biodegradation: 0.53 percent Total sludge adsorption: 57.07 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 6.96e-008 4.87 1000 Water 7.61 1.44e+003 1000 Soil 84.3 2.88e+003 1000 Sediment 8.05 1.3e+004 0 Persistence Time: 3.11e+003 hr
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