- 9 of 9 defined stereocentres
(2S,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-Dihydroxy-2,5-bis(hydroxymethyl)tetrahydro-2-furanyl]-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl octanoate
CCCCCCCC(=O)O[C@@]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO
InChI=1S/C20H36O12/c1-2-3-4-5-6-7-13(24)32-20(18(29)16(27)14(25)11(8-21)31-20)19(10-23)17(28)15(26)12(9-22)30-19/h11-12,14-18,21-23,25-29H,2-10H2,1H3/t11-,12-,14-,15-,16+,17+,18-,19+,20+/m1/s1
CTSXEBOMCAJECV-GJPZWOLYSA-N
CSID:4588418, http://www.chemspider.com/Chemical-Structure.4588418.html (accessed 05:16, Mar 29, 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) = 0.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 692.42 (Adapted Stein & Brown method) Melting Pt (deg C): 302.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.56E-021 (Modified Grain method) Subcooled liquid VP: 5.75E-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): 330.3 log Kow used: 0.63 (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 : 1.32E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.510E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.63 (KowWin est) Log Kaw used: -20.268 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.898 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0144 Biowin2 (Non-Linear Model) : 0.7143 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4406 (days-weeks ) Biowin4 (Primary Survey Model) : 4.3791 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.6216 Biowin6 (MITI Non-Linear Model): 0.9544 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9998 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): 7.67E-016 Pa (5.75E-018 mm Hg) Log Koa (Koawin est ): 20.898 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.91E+009 Octanol/air (Koa) model: 1.94E+008 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 = 132.3481 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.970 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 63.52 Log Koc: 1.803 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.405E-003 L/mol-sec Kb Half-Life at pH 8: 15.628 years Kb Half-Life at pH 7: 156.276 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.63 (estimated) Volatilization from Water: Henry LC: 1.32E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.601E+018 hours (4E+017 days) Half-Life from Model Lake : 1.047E+020 hours (4.364E+018 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.00162 1.94 1000 Water 32.9 208 1000 Soil 67.1 416 1000 Sediment 0.059 1.87e+003 0 Persistence Time: 393 hr
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