- 4 of 4 defined stereocentres
Ethyl 4-O-allyl-3-O-benzoyl-6-deoxy-1-thio-alpha-L-arabino-hexopyranosid-2-ulose
O=C2[C@H](SCC)O[C@@H](C)[C@H](OC\C=C)[C@H]2OC(=O)c1ccccc1
InChI=1S/C18H22O5S/c1-4-11-21-15-12(3)22-18(24-5-2)14(19)16(15)23-17(20)13-9-7-6-8-10-13/h4,6-10,12,15-16,18H,1,5,11H2,2-3H3/t12-,15-,16-,18-/m0/s1
VVJHLFCMPDSIHG-RPZXMPESSA-N
CSID:9591704, http://www.chemspider.com/Chemical-Structure.9591704.html (accessed 08:45, Apr 19, 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) = 2.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 438.90 (Adapted Stein & Brown method) Melting Pt (deg C): 165.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.34E-008 (Modified Grain method) Subcooled liquid VP: 9.25E-007 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): 35.02 log Kow used: 2.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1281.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.32E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.398E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.63 (KowWin est) Log Kaw used: -10.023 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.653 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1951 Biowin2 (Non-Linear Model) : 0.0323 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5472 (weeks-months) Biowin4 (Primary Survey Model) : 3.5343 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3431 Biowin6 (MITI Non-Linear Model): 0.0305 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3274 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): 0.000123 Pa (9.25E-007 mm Hg) Log Koa (Koawin est ): 12.653 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0243 Octanol/air (Koa) model: 1.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.468 Mackay model : 0.661 Octanol/air (Koa) model: 0.989 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 186.5105 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.688 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.564 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 49.53 Log Koc: 1.695 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.838E-002 L/mol-sec Kb Half-Life at pH 8: 282.672 days Kb Half-Life at pH 7: 7.739 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.324 (BCF = 21.1) log Kow used: 2.63 (estimated) Volatilization from Water: Henry LC: 2.32E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.724E+008 hours (1.968E+007 days) Half-Life from Model Lake : 5.154E+009 hours (2.147E+008 days) Removal In Wastewater Treatment: Total removal: 3.52 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.42 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 3.94e-005 1.3 1000 Water 14.9 900 1000 Soil 84.9 1.8e+003 1000 Sediment 0.156 8.1e+003 0 Persistence Time: 1.69e+003 hr
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