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- 2 of 2 defined stereocentres
N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-N-methyl-L-isoleucine
CC[C@H](C)[C@@H](C(=O)O)N(C)C(=O)OCC1c2ccccc2-c3c1cccc3
InChI=1S/C22H25NO4/c1-4-14(2)20(21(24)25)23(3)22(26)27-13-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19/h5-12,14,19-20H,4,13H2,1-3H3,(H,24,25)/t14-,20-/m0/s1
IQIOLCJHRZWOLS-XOBRGWDASA-N
CSID:17967034, http://www.chemspider.com/Chemical-Structure.17967034.html (accessed 20:48, 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) = 4.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 494.91 (Adapted Stein & Brown method) Melting Pt (deg C): 210.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.99E-010 (Modified Grain method) Subcooled liquid VP: 3.69E-008 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): 0.08145 log Kow used: 4.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.25615 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.65E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.368E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.75 (KowWin est) Log Kaw used: -10.965 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.715 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7795 Biowin2 (Non-Linear Model) : 0.5051 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6302 (weeks-months) Biowin4 (Primary Survey Model) : 3.8283 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1886 Biowin6 (MITI Non-Linear Model): 0.0101 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3404 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): 4.92E-006 Pa (3.69E-008 mm Hg) Log Koa (Koawin est ): 15.715 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.61 Octanol/air (Koa) model: 1.27E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.957 Mackay model : 0.98 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.2748 E-12 cm3/molecule-sec Half-Life = 0.287 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.443 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.058E+004 Log Koc: 4.485 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.788E-021 L/mol-sec Kb Half-Life at pH 8: 7.878E+018 years Kb Half-Life at pH 7: 7.878E+019 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 4.75 (estimated) Volatilization from Water: Henry LC: 2.65E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.235E+009 hours (1.765E+008 days) Half-Life from Model Lake : 4.62E+010 hours (1.925E+009 days) Removal In Wastewater Treatment: Total removal: 68.23 percent Total biodegradation: 0.61 percent Total sludge adsorption: 67.62 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 5.92e-005 6.89 1000 Water 9.22 900 1000 Soil 78.6 1.8e+003 1000 Sediment 12.2 8.1e+003 0 Persistence Time: 2.09e+003 hr
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