Try beta.chemspider
- 5 of 6 defined stereocentres
(1R)-1,5-Anhydro-1-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-2-yl)methyl]-D-glucitol
O[C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1CC3(Oc2c(c(c(O)c(c2CC3)C)C)C)C)CO
InChI=1S/C20H30O7/c1-9-10(2)19-12(11(3)15(9)22)5-6-20(4,27-19)7-13-16(23)18(25)17(24)14(8-21)26-13/h13-14,16-18,21-25H,5-8H2,1-4H3/t13-,14-,16+,17-,18-,20?/m1/s1
GFTUVGXUYWIPMI-BHMOCAHYSA-N
CSID:8061931, http://www.chemspider.com/Chemical-Structure.8061931.html (accessed 00:09, 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) = 2.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 564.43 (Adapted Stein & Brown method) Melting Pt (deg C): 242.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.09E-016 (Modified Grain method) Subcooled liquid VP: 1.39E-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): 120.9 log Kow used: 2.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.7028e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.43E-019 atm-m3/mole Group Method: 5.48E-029 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.535E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.45 (KowWin est) Log Kaw used: -17.003 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.453 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1355 Biowin2 (Non-Linear Model) : 0.9139 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4719 (weeks-months) Biowin4 (Primary Survey Model) : 3.4933 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7973 Biowin6 (MITI Non-Linear Model): 0.2439 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1531 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): 1.85E-011 Pa (1.39E-013 mm Hg) Log Koa (Koawin est ): 19.453 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.62E+005 Octanol/air (Koa) model: 6.97E+006 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 = 281.4205 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.365 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 : 235.9 Log Koc: 2.373 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 = 0.536 (BCF = 3.435) log Kow used: 2.45 (estimated) Volatilization from Water: Henry LC: 2.43E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.712E+015 hours (1.963E+014 days) Half-Life from Model Lake : 5.14E+016 hours (2.142E+015 days) Removal In Wastewater Treatment: Total removal: 2.96 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.86 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 2.11e-005 0.912 1000 Water 16.5 900 1000 Soil 83.3 1.8e+003 1000 Sediment 0.124 8.1e+003 0 Persistence Time: 1.63e+003 hr
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