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- 1 of 1 defined stereocentres
N-{[(4-Nitrobenzyl)oxy]carbonyl}glycyl-L-tryptophylglycine
c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)NCC(=O)O)NC(=O)CNC(=O)OCc3ccc(cc3)[N+](=O)[O-]
InChI=1S/C23H23N5O8/c29-20(11-26-23(33)36-13-14-5-7-16(8-6-14)28(34)35)27-19(22(32)25-12-21(30)31)9-15-10-24-18-4-2-1-3-17(15)18/h1-8,10,19,24H,9,11-13H2,(H,25,32)(H,26,33)(H,27,29)(H,30,31)/t19-/m0/s1
FSSVAHQZIUZYJR-IBGZPJMESA-N
CSID:166479, http://www.chemspider.com/Chemical-Structure.166479.html (accessed 18:13, Apr 25, 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) = 0.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 817.73 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.08E-020 (Modified Grain method) Subcooled liquid VP: 1.07E-016 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): 43.69 log Kow used: 0.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8009.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.08E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.116E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.98 (KowWin est) Log Kaw used: -24.683 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.663 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8329 Biowin2 (Non-Linear Model) : 0.7404 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0649 (months ) Biowin4 (Primary Survey Model) : 3.9432 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5537 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4288 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): 1.43E-014 Pa (1.07E-016 mm Hg) Log Koa (Koawin est ): 25.663 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.1E+008 Octanol/air (Koa) model: 1.13E+013 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 = 238.4147 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.538 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 : 2.39E+004 Log Koc: 4.378 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.611E-003 L/mol-sec Kb Half-Life at pH 8: 6.083 years Kb Half-Life at pH 7: 60.826 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.98 (estimated) Volatilization from Water: Henry LC: 5.08E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.571E+023 hours (1.071E+022 days) Half-Life from Model Lake : 2.804E+024 hours (1.168E+023 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 1.43e-009 1.08 1000 Water 43.5 1.44e+003 1000 Soil 56.4 2.88e+003 1000 Sediment 0.0926 1.3e+004 0 Persistence Time: 1.28e+003 hr
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