Try beta.chemspider
- 10 of 10 defined stereocentres
Phenyl 4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranoside
c1ccc(cc1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
InChI=1S/C18H26O11/c19-6-9-11(21)12(22)14(24)18(27-9)29-16-10(7-20)28-17(15(25)13(16)23)26-8-4-2-1-3-5-8/h1-5,9-25H,6-7H2/t9-,10-,11-,12+,13-,14-,15-,16-,17+,18-/m1/s1
TYALKKBMRDZWLW-LTHBGAKLSA-N
CSID:2339453, http://www.chemspider.com/Chemical-Structure.2339453.html (accessed 02:24, Apr 25, 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) = -2.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 648.17 (Adapted Stein & Brown method) Melting Pt (deg C): 281.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.83E-019 (Modified Grain method) Subcooled liquid VP: 1.96E-016 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): 5.09e+005 log Kow used: -2.73 (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 : 5.29E-023 atm-m3/mole Group Method: 1.20E-041 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.061E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.73 (KowWin est) Log Kaw used: -20.665 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.935 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8774 Biowin2 (Non-Linear Model) : 0.2061 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3322 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2030 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0594 Biowin6 (MITI Non-Linear Model): 0.2046 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.3592 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): 2.61E-014 Pa (1.96E-016 mm Hg) Log Koa (Koawin est ): 17.935 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.15E+008 Octanol/air (Koa) model: 2.11E+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 = 153.0667 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.839 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: -2.73 (estimated) Volatilization from Water: Henry LC: 5.29E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.264E+019 hours (9.433E+017 days) Half-Life from Model Lake : 2.47E+020 hours (1.029E+019 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 1.71e-005 1.68 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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