Try beta.chemspider
- 3 of 3 defined stereocentres
3-Deoxy-alpha-D-erythro-hex-2-ulofuranosonic acid
C1[C@@H]([C@H](O[C@]1(C(=O)O)O)CO)O
InChI=1S/C6H10O6/c7-2-4-3(8)1-6(11,12-4)5(9)10/h3-4,7-8,11H,1-2H2,(H,9,10)/t3-,4+,6+/m0/s1
RCUMQJPRQWRUNN-MRKVFDINSA-N
CSID:20581246, http://www.chemspider.com/Chemical-Structure.20581246.html (accessed 15:06, Apr 26, 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) = -1.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 366.23 (Adapted Stein & Brown method) Melting Pt (deg C): 136.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.87E-008 (Modified Grain method) Subcooled liquid VP: 3.77E-007 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: -1.48 (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-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.23E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.727E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.48 (KowWin est) Log Kaw used: -10.299 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.819 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5216 Biowin2 (Non-Linear Model) : 0.1425 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2693 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0720 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8487 Biowin6 (MITI Non-Linear Model): 0.7729 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6818 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): 5.03E-005 Pa (3.77E-007 mm Hg) Log Koa (Koawin est ): 8.819 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0597 Octanol/air (Koa) model: 0.000162 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.683 Mackay model : 0.827 Octanol/air (Koa) model: 0.0128 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.5670 E-12 cm3/molecule-sec Half-Life = 0.418 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.020 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.755 (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: -1.48 (estimated) Volatilization from Water: Henry LC: 1.23E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.353E+008 hours (2.647E+007 days) Half-Life from Model Lake : 6.931E+009 hours (2.888E+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 0.000151 10 1000 Water 34.5 208 1000 Soil 65.5 416 1000 Sediment 0.0596 1.87e+003 0 Persistence Time: 387 hr
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