- 2 of 2 defined stereocentres
2-Methyl-2-propanyl N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-threoninate
O=C(OC(C)(C)C)[C@@H](NC(=O)OCC3c1ccccc1c2c3cccc2)[C@H](O)C
InChI=1S/C23H27NO5/c1-14(25)20(21(26)29-23(2,3)4)24-22(27)28-13-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19/h5-12,14,19-20,25H,13H2,1-4H3,(H,24,27)/t14-,20+/m1/s1
LMRQPSBMLDCJGN-VLIAUNLRSA-N
CSID:9948551, http://www.chemspider.com/Chemical-Structure.9948551.html (accessed 02:31, Mar 29, 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) = 4.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.60 (Adapted Stein & Brown method) Melting Pt (deg C): 185.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.24E-011 (Modified Grain method) Subcooled liquid VP: 5.9E-010 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): 0.08633 log Kow used: 4.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.2652 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.88E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.512E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.05 (KowWin est) Log Kaw used: -13.114 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.164 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8415 Biowin2 (Non-Linear Model) : 0.9187 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2873 (weeks-months) Biowin4 (Primary Survey Model) : 3.6043 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0644 Biowin6 (MITI Non-Linear Model): 0.0411 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6623 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): 7.87E-008 Pa (5.9E-010 mm Hg) Log Koa (Koawin est ): 17.164 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 38.1 Octanol/air (Koa) model: 3.58E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.6027 E-12 cm3/molecule-sec Half-Life = 0.328 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.937 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 : 8221 Log Koc: 3.915 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.668E-002 L/mol-sec Kb Half-Life at pH 8: 1.317 years Kb Half-Life at pH 7: 13.166 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.766 (BCF = 58.3) log Kow used: 4.05 (estimated) Volatilization from Water: Henry LC: 1.88E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.209E+011 hours (2.587E+010 days) Half-Life from Model Lake : 6.773E+012 hours (2.822E+011 days) Removal In Wastewater Treatment: Total removal: 32.40 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.06 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 2.54e-005 7.87 1000 Water 10.9 900 1000 Soil 86.2 1.8e+003 1000 Sediment 2.88 8.1e+003 0 Persistence Time: 1.9e+003 hr
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