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- 2 of 2 defined stereocentres
Benzyl N-[(benzyloxy)carbonyl]-L-threoninate
C[C@H]([C@@H](C(=O)OCC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2)O
InChI=1S/C19H21NO5/c1-14(21)17(18(22)24-12-15-8-4-2-5-9-15)20-19(23)25-13-16-10-6-3-7-11-16/h2-11,14,17,21H,12-13H2,1H3,(H,20,23)/t14-,17+/m1/s1
VBKUVUJWFDXTMS-PBHICJAKSA-N
CSID:5381782, http://www.chemspider.com/Chemical-Structure.5381782.html (accessed 04:58, Jun 18, 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) = 2.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 434.86 (Adapted Stein & Brown method) Melting Pt (deg C): 130.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.5E-009 (Modified Grain method) Subcooled liquid VP: 1.72E-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): 28.57 log Kow used: 2.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 321.55 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.73E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.372E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.78 (KowWin est) Log Kaw used: -13.150 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.930 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2527 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7378 (weeks-months) Biowin4 (Primary Survey Model) : 3.9141 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0218 Biowin6 (MITI Non-Linear Model): 0.0603 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1968 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): 2.29E-006 Pa (1.72E-008 mm Hg) Log Koa (Koawin est ): 15.930 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.31 Octanol/air (Koa) model: 2.09E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.979 Mackay model : 0.991 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.5746 E-12 cm3/molecule-sec Half-Life = 0.328 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.940 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1142 Log Koc: 3.058 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.471E-001 L/mol-sec Kb Half-Life at pH 8: 54.540 days Kb Half-Life at pH 7: 1.493 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.792 (BCF = 6.2) log Kow used: 2.78 (estimated) Volatilization from Water: Henry LC: 1.73E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.271E+011 hours (2.613E+010 days) Half-Life from Model Lake : 6.841E+012 hours (2.851E+011 days) Removal In Wastewater Treatment: Total removal: 4.20 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.09 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 7.45e-007 7.88 1000 Water 13.9 900 1000 Soil 85.9 1.8e+003 1000 Sediment 0.197 8.1e+003 0 Persistence Time: 1.73e+003 hr
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