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- 4 of 5 defined stereocentres
6-O-[(Vinyloxy)carbonyl]-D-glucopyranose
O=C(O\C=C)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
InChI=1S/C9H14O8/c1-2-15-9(14)16-3-4-5(10)6(11)7(12)8(13)17-4/h2,4-8,10-13H,1,3H2/t4-,5-,6+,7-,8?/m1/s1
SCLHZZDPSWNXNS-KEWYIRBNSA-N
CSID:8236197, http://www.chemspider.com/Chemical-Structure.8236197.html (accessed 21:18, May 9, 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) = -1.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 418.35 (Adapted Stein & Brown method) Melting Pt (deg C): 136.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.47E-010 (Modified Grain method) Subcooled liquid VP: 8.58E-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): 9.548e+005 log Kow used: -1.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.49E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.231E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.88 (KowWin est) Log Kaw used: -12.215 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.335 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9160 Biowin2 (Non-Linear Model) : 0.6219 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2775 (days-weeks ) Biowin4 (Primary Survey Model) : 3.9948 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7440 Biowin6 (MITI Non-Linear Model): 0.2849 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1126 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): 1.14E-006 Pa (8.58E-009 mm Hg) Log Koa (Koawin est ): 10.335 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.62 Octanol/air (Koa) model: 0.00531 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.995 Octanol/air (Koa) model: 0.298 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 128.3649 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.000 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -1.88 (estimated) Volatilization from Water: Henry LC: 1.49E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.216E+010 hours (2.59E+009 days) Half-Life from Model Lake : 6.781E+011 hours (2.825E+010 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 5.81e-005 1.97 1000 Water 34.5 208 1000 Soil 65.5 416 1000 Sediment 0.0596 1.87e+003 0 Persistence Time: 387 hr
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