Try beta.chemspider
- 6 of 6 defined stereocentres
(3S)-3-(3-Hydroxy-2,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-yl beta-D-glucopyranoside
COc1ccc(c(c1O)OC)[C@@H]2Cc3ccc(cc3OC2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI=1S/C23H28O10/c1-29-15-6-5-14(22(30-2)19(15)26)12-7-11-3-4-13(8-16(11)31-10-12)32-23-21(28)20(27)18(25)17(9-24)33-23/h3-6,8,12,17-18,20-21,23-28H,7,9-10H2,1-2H3/t12-,17-,18-,20+,21-,23-/m1/s1
ABIQOWLHYABFIJ-IMVNFGOTSA-N
CSID:116159, http://www.chemspider.com/Chemical-Structure.116159.html (accessed 01:52, Apr 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) = -0.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 651.64 (Adapted Stein & Brown method) Melting Pt (deg C): 283.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.05E-019 (Modified Grain method) Subcooled liquid VP: 1.49E-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): 1388 log Kow used: -0.07 (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: Phenols Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.07E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.026E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.07 (KowWin est) Log Kaw used: -20.072 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.002 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5536 Biowin2 (Non-Linear Model) : 0.0316 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6519 (weeks-months) Biowin4 (Primary Survey Model) : 3.7916 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6111 Biowin6 (MITI Non-Linear Model): 0.0402 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3634 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.99E-014 Pa (1.49E-016 mm Hg) Log Koa (Koawin est ): 20.002 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.51E+008 Octanol/air (Koa) model: 2.47E+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 = 558.5900 E-12 cm3/molecule-sec Half-Life = 0.019 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.787 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.737499 E-17 cm3/molecule-sec Half-Life = 0.118 Days (at 7E11 mol/cm3) Half-Life = 2.825 Hrs Reaction With Nitrate Radicals May Be Important! 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: -0.07 (estimated) Volatilization from Water: Henry LC: 2.07E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.096E+018 hours (2.54E+017 days) Half-Life from Model Lake : 6.65E+019 hours (2.771E+018 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 3.51e-005 0.395 1000 Water 45.9 900 1000 Soil 54 1.8e+003 1000 Sediment 0.0888 8.1e+003 0 Persistence Time: 980 hr
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