- 2 of 2 defined stereocentres
5-O-Phosphono-D-xylulose
C([C@H]([C@@H](C(=O)CO)O)O)OP(=O)(O)O CopyCopied
InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5-/m1/s1 CopyCopied
FNZLKVNUWIIPSJ-RFZPGFLSSA-N CopyCopied
CSID:388330, http://www.chemspider.com/Chemical-Structure.388330.html (accessed 13:50, Apr 13, 2021) CopyCopied
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) = -1.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 458.23 (Adapted Stein & Brown method) Melting Pt (deg C): 88.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.11E-010 (Modified Grain method) Subcooled liquid VP: 4.48E-010 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): 8.375e+005 log Kow used: -1.69 (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 : 2.57E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.013E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.69 (KowWin est) Log Kaw used: -12.979 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.289 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1210 Biowin2 (Non-Linear Model) : 0.9335 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1481 (weeks ) Biowin4 (Primary Survey Model) : 3.8819 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6262 Biowin6 (MITI Non-Linear Model): 0.5958 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5628 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): 5.97E-008 Pa (4.48E-010 mm Hg) Log Koa (Koawin est ): 11.289 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 50.2 Octanol/air (Koa) model: 0.0478 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.793 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 65.5380 E-12 cm3/molecule-sec Half-Life = 0.163 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.958 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 183 Log Koc: 2.262 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: -1.69 (estimated) Volatilization from Water: Henry LC: 2.57E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.456E+011 hours (1.44E+010 days) Half-Life from Model Lake : 3.77E+012 hours (1.571E+011 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 0.000117 3.92 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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