Try beta.chemspider
- Double-bond stereo
(1E,7Z,9Z,11E)-6-Hydroxy-1-(3-hydroxy-6-oxo-3,6-dihydro-2H-pyran-2-yl)-5-methyl-1,7,9,11-heptadecatetraen-4-yl hydrogen sulfate
O=S(=O)(O)OC(C/C=C/C1OC(=O)\C=C/C1O)C(C)C(O)/C=C\C=C/C=C/CCCCC
InChI=1S/C23H34O8S/c1-3-4-5-6-7-8-9-10-11-13-19(24)18(2)21(31-32(27,28)29)14-12-15-22-20(25)16-17-23(26)30-22/h7-13,15-22,24-25H,3-6,14H2,1-2H3,(H,27,28,29)/b8-7+,10-9-,13-11-,15-12+
GGSVZPLREMJSBU-VWPXRZFDSA-N
CSID:8248978, http://www.chemspider.com/Chemical-Structure.8248978.html (accessed 22:59, May 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) = 1.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 660.43 (Adapted Stein & Brown method) Melting Pt (deg C): 287.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.05E-020 (Modified Grain method) Subcooled liquid VP: 7.4E-017 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): 95.12 log Kow used: 1.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.614e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.14E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.891E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.25 (KowWin est) Log Kaw used: -13.600 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.850 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1236 Biowin2 (Non-Linear Model) : 0.9889 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9177 (weeks ) Biowin4 (Primary Survey Model) : 3.9257 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1608 Biowin6 (MITI Non-Linear Model): 0.0091 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2273 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): 9.87E-015 Pa (7.4E-017 mm Hg) Log Koa (Koawin est ): 14.850 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.04E+008 Octanol/air (Koa) model: 174 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 = 268.8580 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 282.9180 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 28.644 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 27.220 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 19.971251 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 27.540001 E-17 cm3/molecule-sec [Trans-] Half-Life = 82.631 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 59.921 Min (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 : 2654 Log Koc: 3.424 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: 1.25 (estimated) Volatilization from Water: Henry LC: 6.14E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.069E+012 hours (8.619E+010 days) Half-Life from Model Lake : 2.257E+013 hours (9.402E+011 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 0.0683 0.564 1000 Water 40.4 360 1000 Soil 59.5 720 1000 Sediment 0.0863 3.24e+003 0 Persistence Time: 385 hr
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