- 3 of 3 defined stereocentres
1-Deoxy-D-fructose
CC(=O)[C@H]([C@@H]([C@@H](CO)O)O)O
InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h4-7,9-11H,2H2,1H3/t4-,5-,6-/m1/s1
IXDZFGATLNCIOI-HSUXUTPPSA-N
CSID:2339067, http://www.chemspider.com/Chemical-Structure.2339067.html (accessed 11:10, Oct 3, 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) = -1.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 335.89 (Adapted Stein & Brown method) Melting Pt (deg C): 99.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.21E-007 (Modified Grain method) Subcooled liquid VP: 3.26E-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): 6.023e+005 log Kow used: -1.13 (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 : 8.84E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.227E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.13 (KowWin est) Log Kaw used: -7.442 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.312 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3111 Biowin2 (Non-Linear Model) : 0.9909 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4538 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1065 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8839 Biowin6 (MITI Non-Linear Model): 0.9419 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4241 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): 0.000435 Pa (3.26E-006 mm Hg) Log Koa (Koawin est ): 6.312 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0069 Octanol/air (Koa) model: 5.04E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.2 Mackay model : 0.356 Octanol/air (Koa) model: 4.03E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 53.7909 E-12 cm3/molecule-sec Half-Life = 0.199 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.386 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.278 (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: -1.13 (estimated) Volatilization from Water: Henry LC: 8.84E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.486E+005 hours (3.536E+004 days) Half-Life from Model Lake : 9.257E+006 hours (3.857E+005 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 0.0377 4.77 1000 Water 34.8 208 1000 Soil 65.1 416 1000 Sediment 0.0602 1.87e+003 0 Persistence Time: 377 hr
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