Try beta.chemspider
- 4 of 6 defined stereocentres
2-O-(6-Hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-2-yl)-D-glucopyranose
O[C@H]3[C@H](O)[C@H](OC(O)[C@@H]3OC2(Oc1c(c(c(O)c(c1CC2)C)C)C)C)CO
InChI=1S/C19H28O8/c1-8-9(2)16-11(10(3)13(8)21)5-6-19(4,26-16)27-17-15(23)14(22)12(7-20)25-18(17)24/h12,14-15,17-18,20-24H,5-7H2,1-4H3/t12-,14-,15+,17-,18?,19?/m1/s1
SDKAZGRKUQLXAY-KXNHRVPFSA-N
CSID:9592624, http://www.chemspider.com/Chemical-Structure.9592624.html (accessed 11:13, Apr 24, 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) = 3.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 564.88 (Adapted Stein & Brown method) Melting Pt (deg C): 242.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.85E-016 (Modified Grain method) Subcooled liquid VP: 1.34E-013 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): 25.32 log Kow used: 3.23 (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 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.61E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.169E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.23 (KowWin est) Log Kaw used: -19.182 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.412 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7872 Biowin2 (Non-Linear Model) : 0.2505 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4589 (weeks-months) Biowin4 (Primary Survey Model) : 3.4807 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7435 Biowin6 (MITI Non-Linear Model): 0.1513 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4363 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): 1.79E-011 Pa (1.34E-013 mm Hg) Log Koa (Koawin est ): 22.412 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.68E+005 Octanol/air (Koa) model: 6.34E+009 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 = 318.0724 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.212 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 12.84 Log Koc: 1.108 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 = 1.137 (BCF = 13.72) log Kow used: 3.23 (estimated) Volatilization from Water: Henry LC: 1.61E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.13E+017 hours (2.971E+016 days) Half-Life from Model Lake : 7.778E+018 hours (3.241E+017 days) Removal In Wastewater Treatment: Total removal: 8.20 percent Total biodegradation: 0.14 percent Total sludge adsorption: 8.05 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 1.3e-007 0.807 1000 Water 12.1 900 1000 Soil 87.4 1.8e+003 1000 Sediment 0.466 8.1e+003 0 Persistence Time: 1.81e+003 hr
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