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- 1 of 1 defined stereocentres
N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-N-methyl-L-norleucine
O=C(O)[C@@H](N(C(=O)OCC3c1ccccc1c2c3cccc2)C)CCCC
InChI=1S/C22H25NO4/c1-3-4-13-20(21(24)25)23(2)22(26)27-14-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19/h5-12,19-20H,3-4,13-14H2,1-2H3,(H,24,25)/t20-/m0/s1
RZZXDYZWHUAOEK-FQEVSTJZSA-N
CSID:5382480, http://www.chemspider.com/Chemical-Structure.5382480.html (accessed 14:42, Jun 16, 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) = 4.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 501.90 (Adapted Stein & Brown method) Melting Pt (deg C): 213.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.43E-010 (Modified Grain method) Subcooled liquid VP: 2.46E-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): 0.07049 log Kow used: 4.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.15284 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]: 1.667E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.83 (KowWin est) Log Kaw used: -10.965 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.795 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8879 Biowin2 (Non-Linear Model) : 0.8658 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9285 (weeks ) Biowin4 (Primary Survey Model) : 4.0973 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0395 Biowin6 (MITI Non-Linear Model): 0.0254 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3607 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): 3.28E-006 Pa (2.46E-008 mm Hg) Log Koa (Koawin est ): 15.795 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.915 Octanol/air (Koa) model: 1.53E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.971 Mackay model : 0.987 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.9986 E-12 cm3/molecule-sec Half-Life = 0.289 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.469 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.412E+004 Log Koc: 4.533 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.164E-018 L/mol-sec Kb Half-Life at pH 8: 2.397E+015 years Kb Half-Life at pH 7: 2.397E+016 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 4.83 (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: 71.60 percent Total biodegradation: 0.64 percent Total sludge adsorption: 70.96 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 0.000215 6.94 1000 Water 13.6 360 1000 Soil 75.7 720 1000 Sediment 10.7 3.24e+003 0 Persistence Time: 869 hr
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