- 1 of 1 defined stereocentres
N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-3-(2-pyridinyl)-L-alanine
c1ccc2c(c1)-c3ccccc3C2COC(=O)N[C@@H](Cc4ccccn4)C(=O)O
InChI=1S/C23H20N2O4/c26-22(27)21(13-15-7-5-6-12-24-15)25-23(28)29-14-20-18-10-3-1-8-16(18)17-9-2-4-11-19(17)20/h1-12,20-21H,13-14H2,(H,25,28)(H,26,27)/t21-/m0/s1
DXIVJCDZOMUITR-NRFANRHFSA-N
CSID:848043, http://www.chemspider.com/Chemical-Structure.848043.html (accessed 06:00, Mar 19, 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) = 3.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 555.49 (Adapted Stein & Brown method) Melting Pt (deg C): 238.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.19E-012 (Modified Grain method) Subcooled liquid VP: 1.05E-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): 15.28 log Kow used: 3.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.755 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.45E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.736E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.46 (KowWin est) Log Kaw used: -15.652 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.112 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6696 Biowin2 (Non-Linear Model) : 0.2078 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2948 (weeks-months) Biowin4 (Primary Survey Model) : 3.7107 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3073 Biowin6 (MITI Non-Linear Model): 0.0034 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1757 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): 1.4E-007 Pa (1.05E-009 mm Hg) Log Koa (Koawin est ): 19.112 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 21.4 Octanol/air (Koa) model: 3.18E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.9046 E-12 cm3/molecule-sec Half-Life = 0.315 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.786 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.725E+005 Log Koc: 5.237 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.928E-006 L/mol-sec Kb Half-Life at pH 8: 4456.481 years Kb Half-Life at pH 7: 4.456E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 3.46 (estimated) Volatilization from Water: Henry LC: 5.45E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.117E+014 hours (8.822E+012 days) Half-Life from Model Lake : 2.31E+015 hours (9.624E+013 days) Removal In Wastewater Treatment: Total removal: 12.15 percent Total biodegradation: 0.18 percent Total sludge adsorption: 11.98 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 5.43e-008 7.57 1000 Water 11.7 900 1000 Soil 87.6 1.8e+003 1000 Sediment 0.769 8.1e+003 0 Persistence Time: 1.84e+003 hr
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