Try beta.chemspider
- 9 of 9 defined stereocentres
2-(4-Methoxyphenyl)ethyl 6-O-alpha-L-arabinopyranosyl-beta-D-glucopyranoside
COc1ccc(cc1)CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@H](CO3)O)O)O)O)O)O
InChI=1S/C20H30O11/c1-27-11-4-2-10(3-5-11)6-7-28-20-18(26)16(24)15(23)13(31-20)9-30-19-17(25)14(22)12(21)8-29-19/h2-5,12-26H,6-9H2,1H3/t12-,13+,14-,15+,16-,17+,18+,19-,20+/m0/s1
LQUPEGJECBPTCO-KDRUZJHHSA-N
CSID:17284227, http://www.chemspider.com/Chemical-Structure.17284227.html (accessed 01:03, May 10, 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) = -0.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 639.59 (Adapted Stein & Brown method) Melting Pt (deg C): 277.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.26E-019 (Modified Grain method) Subcooled liquid VP: 3.86E-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): 8099 log Kow used: -0.83 (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 : 1.87E-023 atm-m3/mole Group Method: 1.17E-039 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.541E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.83 (KowWin est) Log Kaw used: -21.117 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.287 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2845 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0047 (weeks ) Biowin4 (Primary Survey Model) : 3.9499 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7600 Biowin6 (MITI Non-Linear Model): 0.0416 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4856 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): 5.15E-014 Pa (3.86E-016 mm Hg) Log Koa (Koawin est ): 20.287 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.83E+007 Octanol/air (Koa) model: 4.75E+007 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 = 149.1669 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.860 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: -0.83 (estimated) Volatilization from Water: Henry LC: 1.87E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.616E+019 hours (2.756E+018 days) Half-Life from Model Lake : 7.217E+020 hours (3.007E+019 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 2e-006 1.72 1000 Water 38.9 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight