Try beta.chemspider
- 5 of 5 defined stereocentres
(1S)-2,3,4,6-Tetra-O-acetyl-1,5-anhydro-1-(4-penten-1-yl)-D-glucitol
O=C(O[C@H]1[C@@H](O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C)CCC\C=C)C
InChI=1S/C19H28O9/c1-6-7-8-9-15-17(25-12(3)21)19(27-14(5)23)18(26-13(4)22)16(28-15)10-24-11(2)20/h6,15-19H,1,7-10H2,2-5H3/t15-,16+,17-,18+,19+/m0/s1
ZAGRHFXSCGKRIG-ZWJWXYIHSA-N
CSID:9935885, http://www.chemspider.com/Chemical-Structure.9935885.html (accessed 23:25, May 20, 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) = 2.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 416.32 (Adapted Stein & Brown method) Melting Pt (deg C): 96.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.76E-007 (Modified Grain method) Subcooled liquid VP: 3.32E-006 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): 55.87 log Kow used: 2.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 323.66 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.47E-014 atm-m3/mole Group Method: 8.88E-017 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.375E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.03 (KowWin est) Log Kaw used: -12.221 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.251 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9063 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8664 (weeks ) Biowin4 (Primary Survey Model) : 4.1761 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1774 Biowin6 (MITI Non-Linear Model): 0.8673 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0286 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000443 Pa (3.32E-006 mm Hg) Log Koa (Koawin est ): 14.251 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00678 Octanol/air (Koa) model: 43.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.197 Mackay model : 0.352 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 82.1771 E-12 cm3/molecule-sec Half-Life = 0.130 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.562 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 Fraction sorbed to airborne particulates (phi): 0.274 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5412 Log Koc: 3.733 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.357E-001 L/mol-sec Kb Half-Life at pH 8: 14.975 days Kb Half-Life at pH 7: 149.753 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.865 (BCF = 7.335) log Kow used: 2.03 (estimated) Volatilization from Water: Henry LC: 1.47E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.97E+010 hours (3.321E+009 days) Half-Life from Model Lake : 8.695E+011 hours (3.623E+010 days) Removal In Wastewater Treatment: Total removal: 2.27 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.18 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 3.55e-007 2.75 1000 Water 22.5 360 1000 Soil 77.4 720 1000 Sediment 0.082 3.24e+003 0 Persistence Time: 713 hr
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