- 10 of 10 defined stereocentres
(1R,2R,3S,4S,5R,6S)-2,3,4,5-Tetrahydroxy-6-(beta-D-lyxopyranosyloxy)cyclohexyl laurate
O=C(O[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O)CCCCCCCCCCC
InChI=1S/C23H42O11/c1-2-3-4-5-6-7-8-9-10-11-14(25)33-21-18(29)16(27)17(28)19(30)22(21)34-23-20(31)15(26)13(24)12-32-23/h13,15-24,26-31H,2-12H2,1H3/t13-,15+,16+,17+,18-,19-,20+,21-,22+,23+/m1/s1
RMJNHXIZQMXYGK-GMVLNZSOSA-N
CSID:9527338, http://www.chemspider.com/Chemical-Structure.9527338.html (accessed 07:06, Apr 19, 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) = 0.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 683.54 (Adapted Stein & Brown method) Melting Pt (deg C): 298.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.05E-020 (Modified Grain method) Subcooled liquid VP: 1.17E-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): 117.1 log Kow used: 0.96 (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 : 4.23E-020 atm-m3/mole Group Method: 2.18E-040 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.835E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.96 (KowWin est) Log Kaw used: -17.762 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.722 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2111 Biowin2 (Non-Linear Model) : 0.9466 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.6472 (days-weeks ) Biowin4 (Primary Survey Model) : 4.5189 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.3541 Biowin6 (MITI Non-Linear Model): 0.6824 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.5599 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): 1.56E-015 Pa (1.17E-017 mm Hg) Log Koa (Koawin est ): 18.722 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.92E+009 Octanol/air (Koa) model: 1.29E+006 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 = 124.2057 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.033 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 : 225.1 Log Koc: 2.352 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.104E-003 L/mol-sec Kb Half-Life at pH 8: 3.092 years Kb Half-Life at pH 7: 30.917 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.96 (estimated) Volatilization from Water: Henry LC: 4.23E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.078E+016 hours (1.283E+015 days) Half-Life from Model Lake : 3.358E+017 hours (1.399E+016 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 0.143 2.07 1000 Water 34.6 208 1000 Soil 65.2 416 1000 Sediment 0.0647 1.87e+003 0 Persistence Time: 325 hr
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