Try beta.chemspider
- 5 of 10 defined stereocentres
9-(Hydroxymethyl)-8-methoxy-6-methyl-4-oxo-7-oxatricyclo[4.3.0.0~3,9~]non-1-yl beta-D-glucopyranoside
CC12CC(=O)C3CC1(C3(C(O2)OC)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI=1S/C17H26O10/c1-15-4-8(20)7-3-17(15,16(7,6-19)14(24-2)27-15)26-13-12(23)11(22)10(21)9(5-18)25-13/h7,9-14,18-19,21-23H,3-6H2,1-2H3/t7?,9-,10-,11+,12-,13+,14?,15?,16?,17?/m1/s1
FICAFDZLGACQCA-SPHBAKGOSA-N
CSID:118838, http://www.chemspider.com/Chemical-Structure.118838.html (accessed 05:00, Apr 29, 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) = -3.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 564.48 (Adapted Stein & Brown method) Melting Pt (deg C): 242.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.06E-016 (Modified Grain method) Subcooled liquid VP: 1.38E-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): 1e+006 log Kow used: -3.91 (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 : 2.47E-023 atm-m3/mole Group Method: 1.02E-038 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.113E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.91 (KowWin est) Log Kaw used: -20.996 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.086 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5791 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4428 (weeks-months) Biowin4 (Primary Survey Model) : 3.4102 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9091 Biowin6 (MITI Non-Linear Model): 0.1601 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9947 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): 1.84E-011 Pa (1.38E-013 mm Hg) Log Koa (Koawin est ): 17.086 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.63E+005 Octanol/air (Koa) model: 2.99E+004 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 = 79.7295 E-12 cm3/molecule-sec Half-Life = 0.134 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.610 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: -3.91 (estimated) Volatilization from Water: Henry LC: 2.47E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.683E+019 hours (1.951E+018 days) Half-Life from Model Lake : 5.109E+020 hours (2.129E+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 3.62e-009 3.22 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 973 hr
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