- 2 of 2 defined stereocentres
1,4-Dideoxy-3-O-[(2-methoxyethoxy)methyl]-L-threo-pentitol
C[C@@H]([C@H](CCO)OCOCCOC)O
InChI=1S/C9H20O5/c1-8(11)9(3-4-10)14-7-13-6-5-12-2/h8-11H,3-7H2,1-2H3/t8-,9-/m0/s1
LLSBEDALXMHVHC-IUCAKERBSA-N
CSID:9818883, http://www.chemspider.com/Chemical-Structure.9818883.html (accessed 22:27, Mar 28, 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) = -1.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 308.44 (Adapted Stein & Brown method) Melting Pt (deg C): 71.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.53E-005 (Modified Grain method) Subcooled liquid VP: 4.18E-005 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): 4e+005 log Kow used: -1.18 (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 : 3.26E-012 atm-m3/mole Group Method: 6.00E-016 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.048E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.18 (KowWin est) Log Kaw used: -9.875 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.695 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0762 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0329 (weeks ) Biowin4 (Primary Survey Model) : 3.7770 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5658 Biowin6 (MITI Non-Linear Model): 0.5467 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0310 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): 0.00557 Pa (4.18E-005 mm Hg) Log Koa (Koawin est ): 8.695 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000538 Octanol/air (Koa) model: 0.000122 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0191 Mackay model : 0.0413 Octanol/air (Koa) model: 0.00964 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.4002 E-12 cm3/molecule-sec Half-Life = 0.212 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.547 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0302 (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: -1.18 (estimated) Volatilization from Water: Henry LC: 3.26E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.592E+008 hours (1.08E+007 days) Half-Life from Model Lake : 2.827E+009 hours (1.178E+008 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 7.84e-005 5.09 1000 Water 39 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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