- Double-bond stereo
- 8 of 8 defined stereocentres
(2R,3S)-3-Hydroxy-3-[(2S,3S,4S,5R,6S)-3-hydroxy-5-{[(2E,4S)-4-hydroxy-2-octenoyl]oxy}-2,4,6-trimethyltetrahydro-2H-pyran-2-yl]-2-methylpropanoic acid
CCCC[C@@H](/C=C/C(=O)O[C@@H]1[C@H]([C@@H]([C@@](O[C@H]1C)(C)[C@H]([C@@H](C)C(=O)O)O)O)C)O
InChI=1S/C20H34O8/c1-6-7-8-14(21)9-10-15(22)27-16-11(2)17(23)20(5,28-13(16)4)18(24)12(3)19(25)26/h9-14,16-18,21,23-24H,6-8H2,1-5H3,(H,25,26)/b10-9+/t11-,12-,13+,14+,16-,17+,18+,20+/m1/s1
XGNHXARWXKZZNY-HZVPPPABSA-N
CSID:9684402, http://www.chemspider.com/Chemical-Structure.9684402.html (accessed 15:46, Mar 28, 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) = 2.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.45 (Adapted Stein & Brown method) Melting Pt (deg C): 228.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.92E-015 (Modified Grain method) Subcooled liquid VP: 1.51E-012 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): 71.91 log Kow used: 2.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.9188e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.36E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.306E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.35 (KowWin est) Log Kaw used: -16.255 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.605 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8561 Biowin2 (Non-Linear Model) : 0.8870 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3720 (days-weeks ) Biowin4 (Primary Survey Model) : 4.3758 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6526 Biowin6 (MITI Non-Linear Model): 0.1704 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1229 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): 2.01E-010 Pa (1.51E-012 mm Hg) Log Koa (Koawin est ): 18.605 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.49E+004 Octanol/air (Koa) model: 9.89E+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 = 116.5902 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 119.2502 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.101 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.076 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.007 Days (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 : 2.051E-004 L/mol-sec Kb Half-Life at pH 8: 107.076 years Kb Half-Life at pH 7: 1070.760 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 2.35 (estimated) Volatilization from Water: Henry LC: 1.36E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.637E+014 hours (3.599E+013 days) Half-Life from Model Lake : 9.422E+015 hours (3.926E+014 days) Removal In Wastewater Treatment: Total removal: 2.73 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.64 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 3.64e-005 2.11 1000 Water 20.6 208 1000 Soil 79.4 416 1000 Sediment 0.0987 1.87e+003 0 Persistence Time: 452 hr
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