- 4 of 4 defined stereocentres
(6S)-4,5-Dideoxy-6-O-(2,2-dimethylpropanoyl)-3-O-(4-methoxybenzyl)-2-C-methyl-6-C-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-D-erythro-hexitol
O=C(O[C@H]([C@@]1(OC(OC1)(C)C)C)CC[C@@H](OCc2ccc(OC)cc2)[C@](O)(C)CO)C(C)(C)C
InChI=1S/C26H42O8/c1-23(2,3)22(28)33-21(26(7)17-32-24(4,5)34-26)14-13-20(25(6,29)16-27)31-15-18-9-11-19(30-8)12-10-18/h9-12,20-21,27,29H,13-17H2,1-8H3/t20-,21+,25+,26-/m1/s1
RNULTMGYGOKPRK-YGKRLXNZSA-N
CSID:9481186, http://www.chemspider.com/Chemical-Structure.9481186.html (accessed 16:20, Apr 18, 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) = 4.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 527.38 (Adapted Stein & Brown method) Melting Pt (deg C): 225.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.73E-014 (Modified Grain method) Subcooled liquid VP: 8.05E-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): 0.2254 log Kow used: 4.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 47.213 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.58E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.614E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.23 (KowWin est) Log Kaw used: -14.190 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.420 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7952 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5002 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9440 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2984 Biowin6 (MITI Non-Linear Model): 0.0287 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1893 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): 1.07E-009 Pa (8.05E-012 mm Hg) Log Koa (Koawin est ): 18.420 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.8E+003 Octanol/air (Koa) model: 6.46E+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 = 132.1377 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.971 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 : 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 : 1.356E-004 L/mol-sec Kb Half-Life at pH 8: 161.917 years Kb Half-Life at pH 7: 1619.168 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.908 (BCF = 80.87) log Kow used: 4.23 (estimated) Volatilization from Water: Henry LC: 1.58E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.141E+012 hours (3.392E+011 days) Half-Life from Model Lake : 8.881E+013 hours (3.7E+012 days) Removal In Wastewater Treatment: Total removal: 41.52 percent Total biodegradation: 0.41 percent Total sludge adsorption: 41.11 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 4.24e-005 1.94 1000 Water 3.84 4.32e+003 1000 Soil 93.2 8.64e+003 1000 Sediment 2.99 3.89e+004 0 Persistence Time: 8.29e+003 hr
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