- 2 of 2 defined stereocentres
L-threo-Hex-1-enofuranos-3-ulose
C([C@@H]([C@@H]1C(=O)C(=C(O1)O)O)O)O
InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8,10-11H,1H2/t2-,5+/m0/s1
TYQCGQRIZGCHNB-JLAZNSOCSA-N
CSID:5581, http://www.chemspider.com/Chemical-Structure.5581.html (accessed 06:03, Jun 8, 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) = -1.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 403.20 (Adapted Stein & Brown method) Melting Pt (deg C): 152.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.31E-009 (Modified Grain method) Subcooled liquid VP: 2.6E-008 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): 7.624e+005 log Kow used: -1.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.502e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.83E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.982E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.31 (KowWin est) Log Kaw used: -6.705 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.395 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9581 Biowin2 (Non-Linear Model) : 0.7496 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4187 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0795 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9631 Biowin6 (MITI Non-Linear Model): 0.9156 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6176 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): 3.47E-006 Pa (2.6E-008 mm Hg) Log Koa (Koawin est ): 5.395 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.865 Octanol/air (Koa) model: 6.1E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.969 Mackay model : 0.986 Octanol/air (Koa) model: 4.88E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 172.8393 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.743 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.875000 E-17 cm3/molecule-sec Half-Life = 1.310 Days (at 7E11 mol/cm3) Half-Life = 31.433 Hrs Fraction sorbed to airborne particulates (phi): 0.977 (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: -1.31 (estimated) Volatilization from Water: Henry LC: 4.83E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.609E+005 hours (6703 days) Half-Life from Model Lake : 1.755E+006 hours (7.313E+004 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 0.25 1.42 1000 Water 42.3 208 1000 Soil 57.4 416 1000 Sediment 0.0733 1.87e+003 0 Persistence Time: 248 hr
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