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- 3 of 3 defined stereocentres
Methyl 3,4-di-O-benzyl-6-chloro-5,6-dideoxy-L-lyxo-hexonate
O=C(OC)[C@H](O)[C@H](OCc1ccccc1)[C@@H](OCc2ccccc2)CCCl
InChI=1S/C21H25ClO5/c1-25-21(24)19(23)20(27-15-17-10-6-3-7-11-17)18(12-13-22)26-14-16-8-4-2-5-9-16/h2-11,18-20,23H,12-15H2,1H3/t18-,19+,20+/m0/s1
DXTDMMDNJZQKFV-XUVXKRRUSA-N
CSID:8914631, http://www.chemspider.com/Chemical-Structure.8914631.html (accessed 15:12, May 23, 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) = 3.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 475.16 (Adapted Stein & Brown method) Melting Pt (deg C): 188.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.05E-011 (Modified Grain method) Subcooled liquid VP: 1.06E-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): 8.528 log Kow used: 3.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 148.03 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.67E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.243E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.64 (KowWin est) Log Kaw used: -8.962 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.602 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3435 Biowin2 (Non-Linear Model) : 0.0768 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4846 (weeks-months) Biowin4 (Primary Survey Model) : 3.5290 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0298 Biowin6 (MITI Non-Linear Model): 0.0091 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4462 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): 1.41E-007 Pa (1.06E-009 mm Hg) Log Koa (Koawin est ): 12.602 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 21.2 Octanol/air (Koa) model: 0.982 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 0.987 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 60.6890 E-12 cm3/molecule-sec Half-Life = 0.176 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.115 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 : 181.7 Log Koc: 2.259 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.715E-001 L/mol-sec Kb Half-Life at pH 8: 14.037 days Kb Half-Life at pH 7: 140.373 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.453 (BCF = 28.41) log Kow used: 3.64 (estimated) Volatilization from Water: Henry LC: 2.67E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.346E+007 hours (1.811E+006 days) Half-Life from Model Lake : 4.742E+008 hours (1.976E+007 days) Removal In Wastewater Treatment: Total removal: 16.63 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.42 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 0.0831 4.23 1000 Water 14.4 900 1000 Soil 84.1 1.8e+003 1000 Sediment 1.45 8.1e+003 0 Persistence Time: 1.38e+003 hr
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