Try beta.chemspider
- 5 of 5 defined stereocentres
2-Ethoxy-4-formylphenyl beta-D-glucopyranoside
CCOc1cc(ccc1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C=O
InChI=1S/C15H20O8/c1-2-21-10-5-8(6-16)3-4-9(10)22-15-14(20)13(19)12(18)11(7-17)23-15/h3-6,11-15,17-20H,2,7H2,1H3/t11-,12-,13+,14-,15-/m1/s1
SWESETWDPGZBCR-UXXRCYHCSA-N
CSID:9338351, http://www.chemspider.com/Chemical-Structure.9338351.html (accessed 19:22, Jul 27, 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) = -0.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 513.46 (Adapted Stein & Brown method) Melting Pt (deg C): 218.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.92E-014 (Modified Grain method) Subcooled liquid VP: 6.95E-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): 3.475e+004 log Kow used: -0.72 (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: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.25E-019 atm-m3/mole Group Method: 1.12E-025 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.360E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.72 (KowWin est) Log Kaw used: -17.036 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.316 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4273 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0109 (weeks ) Biowin4 (Primary Survey Model) : 4.2330 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.3694 Biowin6 (MITI Non-Linear Model): 0.9497 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.4719 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): 9.27E-010 Pa (6.95E-012 mm Hg) Log Koa (Koawin est ): 16.316 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.24E+003 Octanol/air (Koa) model: 5.08E+003 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 = 94.5221 E-12 cm3/molecule-sec Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.358 Hrs 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: -0.72 (estimated) Volatilization from Water: Henry LC: 2.25E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.715E+015 hours (1.965E+014 days) Half-Life from Model Lake : 5.144E+016 hours (2.143E+015 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 9.74e-007 2.72 1000 Water 38.9 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 580 hr
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