Try beta.chemspider
- 4 of 4 defined stereocentres
1H-Indol-3-yl 6-O-(carboxyacetyl)-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)COC(=O)CC(=O)O)O)O
InChI=1S/C17H17NO9/c19-12(20)5-13(21)25-7-11-14(22)15(23)16(24)17(27-11)26-10-6-18-9-4-2-1-3-8(9)10/h1-4,6,11,14,16-18,22,24H,5,7H2,(H,19,20)/t11-,14-,16+,17-/m1/s1
HZZHOGRFRUCYQW-QQDQCYIDSA-N
CSID:556881, http://www.chemspider.com/Chemical-Structure.556881.html (accessed 20:24, 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) = 0.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 604.73 (Adapted Stein & Brown method) Melting Pt (deg C): 261.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.46E-017 (Modified Grain method) Subcooled liquid VP: 2.5E-014 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): 3448 log Kow used: 0.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7262.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.38E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.351E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.55 (KowWin est) Log Kaw used: -17.249 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.799 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9227 Biowin2 (Non-Linear Model) : 0.9501 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0964 (weeks ) Biowin4 (Primary Survey Model) : 4.2191 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9350 Biowin6 (MITI Non-Linear Model): 0.5386 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7217 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): 3.33E-012 Pa (2.5E-014 mm Hg) Log Koa (Koawin est ): 17.799 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9E+005 Octanol/air (Koa) model: 1.55E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 299.8421 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.684 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]: Total Kb for pH > 8 at 25 deg C : 5.394E+000 L/mol-sec Kb Half-Life at pH 8: 1.487 days Kb Half-Life at pH 7: 14.872 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.55 (estimated) Volatilization from Water: Henry LC: 1.38E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.263E+015 hours (3.443E+014 days) Half-Life from Model Lake : 9.014E+016 hours (3.756E+015 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 0.000203 0.856 1000 Water 37.2 360 1000 Soil 62.7 720 1000 Sediment 0.0704 3.24e+003 0 Persistence Time: 590 hr
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