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- Double-bond stereo
1-[5-(Hexopyranosyloxy)-6-hydroxy-4-oxo-4H-pyran-2-yl]ethyl (2E,4E,6E)-2,4,6-undecatrienoate
O=C(OC(C=2OC(/O)=C(/OC1OC(C(O)C(O)C1O)CO)C(=O)C=2)C)\C=C\C=C\C=C\CCCC
InChI=1S/C24H32O11/c1-3-4-5-6-7-8-9-10-11-18(27)32-14(2)16-12-15(26)22(23(31)33-16)35-24-21(30)20(29)19(28)17(13-25)34-24/h6-12,14,17,19-21,24-25,28-31H,3-5,13H2,1-2H3/b7-6+,9-8+,11-10+
URPBIUVHVNQJTH-OBWVEWQSSA-N
CSID:8024382, http://www.chemspider.com/Chemical-Structure.8024382.html (accessed 18:25, Jul 1, 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) = 0.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 699.84 (Adapted Stein & Brown method) Melting Pt (deg C): 305.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.27E-021 (Modified Grain method) Subcooled liquid VP: 3.17E-018 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): 169.8 log Kow used: 0.76 (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: Acrylates Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.78E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.734E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.76 (KowWin est) Log Kaw used: -17.138 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.898 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5522 Biowin2 (Non-Linear Model) : 0.0366 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2918 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2252 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7599 Biowin6 (MITI Non-Linear Model): 0.0679 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3481 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): 4.23E-016 Pa (3.17E-018 mm Hg) Log Koa (Koawin est ): 17.898 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.1E+009 Octanol/air (Koa) model: 1.94E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 239.9751 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 246.4350 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.535 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.521 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.016250 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.585000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.113 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.025 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 1 (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]: Total Kb for pH > 8 at 25 deg C : 6.595E-003 L/mol-sec Kb Half-Life at pH 8: 3.330 years Kb Half-Life at pH 7: 33.304 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.76 (estimated) Volatilization from Water: Henry LC: 1.78E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.329E+015 hours (3.054E+014 days) Half-Life from Model Lake : 7.996E+016 hours (3.331E+015 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 0.129 0.71 1000 Water 40.7 208 1000 Soil 59.1 416 1000 Sediment 0.074 1.87e+003 0 Persistence Time: 249 hr
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