Try beta.chemspider
- 6 of 6 defined stereocentres
(1S,6S)-1,4:3,6-Dianhydro-2,5-dideoxy-1,6-bis[(1R)-1,2-diacetoxyethyl]-D-threo-hexitol
O=C(OC[C@@H](OC(=O)C)[C@H]1O[C@@H]2C[C@H](O[C@@H]2C1)[C@H](OC(=O)C)COC(=O)C)C
InChI=1S/C18H26O10/c1-9(19)23-7-17(25-11(3)21)15-5-13-14(27-15)6-16(28-13)18(26-12(4)22)8-24-10(2)20/h13-18H,5-8H2,1-4H3/t13-,14-,15+,16+,17-,18-/m1/s1
WSOBUCSWFLXYSO-GVLSGGHMSA-N
CSID:9800268, http://www.chemspider.com/Chemical-Structure.9800268.html (accessed 16:27, Jun 1, 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) = -0.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 413.97 (Adapted Stein & Brown method) Melting Pt (deg C): 115.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.88E-007 (Modified Grain method) Subcooled liquid VP: 3.8E-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): 3647 log Kow used: -0.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 32670 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.77E-017 atm-m3/mole Group Method: 4.06E-020 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.085E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.11 (KowWin est) Log Kaw used: -14.627 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.517 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5580 Biowin2 (Non-Linear Model) : 0.9988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8534 (weeks ) Biowin4 (Primary Survey Model) : 4.1635 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9812 Biowin6 (MITI Non-Linear Model): 0.7634 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3288 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): 0.000507 Pa (3.8E-006 mm Hg) Log Koa (Koawin est ): 14.517 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00592 Octanol/air (Koa) model: 80.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.176 Mackay model : 0.321 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.6290 E-12 cm3/molecule-sec Half-Life = 0.203 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.439 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.249 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 294.8 Log Koc: 2.469 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.081E-001 L/mol-sec Kb Half-Life at pH 8: 11.329 days Kb Half-Life at pH 7: 113.295 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.11 (estimated) Volatilization from Water: Henry LC: 5.77E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.035E+013 hours (8.481E+011 days) Half-Life from Model Lake : 2.221E+014 hours (9.252E+012 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.67e-009 4.88 1000 Water 38.6 360 1000 Soil 61.3 720 1000 Sediment 0.0711 3.24e+003 0 Persistence Time: 582 hr
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