Try beta.chemspider
- 5 of 5 defined stereocentres
3-Deoxy-6-O-(2,2-dimethylpropanoyl)-3-{2-[(2,2-dimethylpropanoyl)oxy]ethyl}-1,2-O-isopropylidene-5-O-methyl-3-vinyl-beta-L-talofuranose
O=C(OC[C@H](OC)[C@H]1O[C@@H]2OC(O[C@@H]2[C@@]1(\C=C)CCOC(=O)C(C)(C)C)(C)C)C(C)(C)C
InChI=1S/C24H40O8/c1-11-24(12-13-28-19(25)21(2,3)4)16(30-18-17(24)31-23(8,9)32-18)15(27-10)14-29-20(26)22(5,6)7/h11,15-18H,1,12-14H2,2-10H3/t15-,16+,17-,18+,24-/m0/s1
NQLFKJWDVDNHLI-JBMKAZFGSA-N
CSID:9223911, http://www.chemspider.com/Chemical-Structure.9223911.html (accessed 03:55, Jul 4, 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) = 4.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 425.37 (Adapted Stein & Brown method) Melting Pt (deg C): 155.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.37E-008 (Modified Grain method) Subcooled liquid VP: 1.99E-006 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): 0.1988 log Kow used: 4.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.6529 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.02E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.832E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.49 (KowWin est) Log Kaw used: -11.688 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.178 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.2466 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5874 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9942 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4748 Biowin6 (MITI Non-Linear Model): 0.0283 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0924 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): 0.000265 Pa (1.99E-006 mm Hg) Log Koa (Koawin est ): 16.178 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0113 Octanol/air (Koa) model: 3.7E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.29 Mackay model : 0.475 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 74.4471 E-12 cm3/molecule-sec Half-Life = 0.144 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.724 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.382 (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 : 1.768E-002 L/mol-sec Kb Half-Life at pH 8: 1.242 years Kb Half-Life at pH 7: 12.420 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.756 (BCF = 570.3) log Kow used: 4.49 (estimated) Volatilization from Water: Henry LC: 5.02E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.492E+010 hours (1.038E+009 days) Half-Life from Model Lake : 2.719E+011 hours (1.133E+010 days) Removal In Wastewater Treatment: Total removal: 55.50 percent Total biodegradation: 0.52 percent Total sludge adsorption: 54.98 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 1.2e-007 3.37 1000 Water 3.59 4.32e+003 1000 Soil 91.1 8.64e+003 1000 Sediment 5.33 3.89e+004 0 Persistence Time: 8.57e+003 hr
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