Ethyl O-methyl-N-{4-[(4-methylphenyl)amino]-4-oxobutanoyl}-3-nitrotyrosinate
CCOC(=O)C(Cc1ccc(c(c1)[N+](=O)[O-])OC)NC(=O)CCC(=O)Nc2ccc(cc2)C
InChI=1S/C23H27N3O7/c1-4-33-23(29)18(13-16-7-10-20(32-3)19(14-16)26(30)31)25-22(28)12-11-21(27)24-17-8-5-15(2)6-9-17/h5-10,14,18H,4,11-13H2,1-3H3,(H,24,27)(H,25,28)
HNZJFOWHIMUVTL-UHFFFAOYSA-N
CSID:2365605, http://www.chemspider.com/Chemical-Structure.2365605.html (accessed 12:41, Apr 20, 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) = 3.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 677.67 (Adapted Stein & Brown method) Melting Pt (deg C): 295.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.39E-016 (Modified Grain method) Subcooled liquid VP: 6.59E-013 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): 1.079 log Kow used: 3.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.3203 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.54E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.565E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.17 (KowWin est) Log Kaw used: -15.511 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.681 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0604 Biowin2 (Non-Linear Model) : 0.9990 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8426 (months ) Biowin4 (Primary Survey Model) : 3.6592 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0974 Biowin6 (MITI Non-Linear Model): 0.0050 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5725 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): 8.79E-011 Pa (6.59E-013 mm Hg) Log Koa (Koawin est ): 18.681 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.41E+004 Octanol/air (Koa) model: 1.18E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.2681 E-12 cm3/molecule-sec Half-Life = 0.295 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.539 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7555 Log Koc: 3.878 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.371E-002 L/mol-sec Kb Half-Life at pH 8: 183.520 days Kb Half-Life at pH 7: 5.024 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.737 (BCF = 54.59) log Kow used: 3.17 (estimated) Volatilization from Water: Henry LC: 7.54E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.661E+014 hours (6.92E+012 days) Half-Life from Model Lake : 1.812E+015 hours (7.549E+013 days) Removal In Wastewater Treatment: Total removal: 7.42 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.29 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 0.000111 7.08 1000 Water 10 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 0.378 1.3e+004 0 Persistence Time: 2.74e+003 hr
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