- 8 of 8 defined stereocentres
1,4:2,6-Dianhydro-3-O-alpha-D-arabinofuranosyl-L-glucitol
O[C@@H]1[C@@H]3OC[C@@H](OC1)[C@@H]3O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O
InChI=1S/C11H18O8/c12-1-5-7(14)8(15)11(18-5)19-10-6-3-17-9(10)4(13)2-16-6/h4-15H,1-3H2/t4-,5+,6+,7+,8-,9-,10-,11+/m0/s1
ROKQULRMGXOMEL-SEZASQLISA-N
CSID:9055676, http://www.chemspider.com/Chemical-Structure.9055676.html (accessed 15:40, Jun 2, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -3.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 442.17 (Adapted Stein & Brown method) Melting Pt (deg C): 176.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.96E-011 (Modified Grain method) Subcooled liquid VP: 1.48E-009 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): 1e+006 log Kow used: -3.58 (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: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.32E-019 atm-m3/mole Group Method: 5.87E-031 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.450E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.58 (KowWin est) Log Kaw used: -16.524 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.944 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1394 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1894 (weeks ) Biowin4 (Primary Survey Model) : 3.9251 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7232 Biowin6 (MITI Non-Linear Model): 0.1138 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4397 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): 1.97E-007 Pa (1.48E-009 mm Hg) Log Koa (Koawin est ): 12.944 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 15.2 Octanol/air (Koa) model: 2.16 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 90.9180 E-12 cm3/molecule-sec Half-Life = 0.118 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.412 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (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]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -3.58 (estimated) Volatilization from Water: Henry LC: 7.32E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.334E+015 hours (5.559E+013 days) Half-Life from Model Lake : 1.456E+016 hours (6.065E+014 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 1.25e-008 2.82 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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