- 5 of 5 defined stereocentres
4-Nonyl-2-oxo-2H-chromen-7-yl beta-D-glucopyranoside
CCCCCCCCCc1cc(=O)oc2c1ccc(c2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI=1S/C24H34O8/c1-2-3-4-5-6-7-8-9-15-12-20(26)31-18-13-16(10-11-17(15)18)30-24-23(29)22(28)21(27)19(14-25)32-24/h10-13,19,21-25,27-29H,2-9,14H2,1H3/t19-,21-,22+,23-,24-/m1/s1
MQILYRRBBFTJFC-PFKOEMKTSA-N
CSID:113177, http://www.chemspider.com/Chemical-Structure.113177.html (accessed 14:33, Nov 28, 2023)
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) = 2.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 647.84 (Adapted Stein & Brown method) Melting Pt (deg C): 281.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.91E-019 (Modified Grain method) Subcooled liquid VP: 2.01E-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): 21.85 log Kow used: 2.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9406 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.24E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.895E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.14 (KowWin est) Log Kaw used: -12.593 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.733 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7559 Biowin2 (Non-Linear Model) : 0.5366 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2646 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1941 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8952 Biowin6 (MITI Non-Linear Model): 0.2931 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7643 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): 2.68E-014 Pa (2.01E-016 mm Hg) Log Koa (Koawin est ): 14.733 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.12E+008 Octanol/air (Koa) model: 133 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 = 312.6955 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.628 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.315001 E-17 cm3/molecule-sec Half-Life = 0.123 Days (at 7E11 mol/cm3) Half-Life = 2.953 Hrs 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 : 54.88 Log Koc: 1.739 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 = 0.950 (BCF = 8.921) log Kow used: 2.14 (estimated) Volatilization from Water: Henry LC: 6.24E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.992E+011 hours (8.298E+009 days) Half-Life from Model Lake : 2.173E+012 hours (9.052E+010 days) Removal In Wastewater Treatment: Total removal: 2.40 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.30 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 0.109 0.642 1000 Water 30.7 208 1000 Soil 69 416 1000 Sediment 0.114 1.87e+003 0 Persistence Time: 272 hr
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