- 4 of 4 defined stereocentres
1H-Indol-3-yl beta-D-arabino-hexopyranosid-3-ulose
c1ccc2c(c1)c(c[nH]2)O[C@H]3[C@H](C(=O)[C@@H]([C@H](O3)CO)O)O
InChI=1S/C14H15NO6/c16-6-10-11(17)12(18)13(19)14(21-10)20-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-11,13-17,19H,6H2/t10-,11-,13+,14-/m1/s1
AHWQTWBZNABQTO-MHDGFBEUSA-N
CSID:556882, http://www.chemspider.com/Chemical-Structure.556882.html (accessed 09:01, Mar 29, 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) = 0.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 516.37 (Adapted Stein & Brown method) Melting Pt (deg C): 220.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.57E-014 (Modified Grain method) Subcooled liquid VP: 5.57E-012 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): 4961 log Kow used: 0.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13523 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.85E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.555E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.51 (KowWin est) Log Kaw used: -10.934 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.444 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8755 Biowin2 (Non-Linear Model) : 0.6372 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9417 (weeks ) Biowin4 (Primary Survey Model) : 3.8581 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7778 Biowin6 (MITI Non-Linear Model): 0.4092 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4699 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): 7.43E-010 Pa (5.57E-012 mm Hg) Log Koa (Koawin est ): 11.444 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.04E+003 Octanol/air (Koa) model: 0.0682 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.845 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 301.4277 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.549 Min 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 : 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: 0.51 (estimated) Volatilization from Water: Henry LC: 2.85E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.518E+009 hours (1.466E+008 days) Half-Life from Model Lake : 3.838E+010 hours (1.599E+009 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.0994 0.852 1000 Water 44.7 360 1000 Soil 55.1 720 1000 Sediment 0.0843 3.24e+003 0 Persistence Time: 376 hr
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