- 2 of 3 defined stereocentres
D-Xylulofuranose
C1[C@H]([C@@H](C(O1)(CO)O)O)O
InChI=1S/C5H10O5/c6-2-5(9)4(8)3(7)1-10-5/h3-4,6-9H,1-2H2/t3-,4+,5?/m1/s1
LQXVFWRQNMEDEE-OVEKKEMJSA-N
CSID:388344, http://www.chemspider.com/Chemical-Structure.388344.html (accessed 14:26, Nov 28, 2023)
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) = -1.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 321.89 (Adapted Stein & Brown method) Melting Pt (deg C): 98.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.71E-006 (Modified Grain method) Subcooled liquid VP: 8.73E-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): 6.588e+005 log Kow used: -1.10 (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 : 2.00E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.127E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.10 (KowWin est) Log Kaw used: -11.087 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.987 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6210 Biowin2 (Non-Linear Model) : 0.2845 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1265 (weeks ) Biowin4 (Primary Survey Model) : 3.8563 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9120 Biowin6 (MITI Non-Linear Model): 0.8702 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6278 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): 0.00116 Pa (8.73E-006 mm Hg) Log Koa (Koawin est ): 9.987 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00258 Octanol/air (Koa) model: 0.00238 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0852 Mackay model : 0.171 Octanol/air (Koa) model: 0.16 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.7688 E-12 cm3/molecule-sec Half-Life = 0.256 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.073 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.128 (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: -1.10 (estimated) Volatilization from Water: Henry LC: 2E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.587E+009 hours (1.495E+008 days) Half-Life from Model Lake : 3.913E+010 hours (1.63E+009 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 5.18e-006 6.15 1000 Water 39 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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