- 5 of 5 defined stereocentres
(1S)-1,5-Anhydro-1-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxo-4H-chromen-6-yl]-D-glucitol
c1cc(c(cc1c2c(c(=O)c3c(o2)cc(c(c3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O
InChI=1S/C21H20O12/c22-5-11-14(26)17(29)19(31)21(33-11)12-9(25)4-10-13(15(12)27)16(28)18(30)20(32-10)6-1-2-7(23)8(24)3-6/h1-4,11,14,17,19,21-27,29-31H,5H2/t11-,14-,17+,19-,21+/m1/s1
IDPMRJRWHIXCDU-DSTJRUDUSA-N
CSID:10290086, http://www.chemspider.com/Chemical-Structure.10290086.html (accessed 06:20, Mar 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) = -3.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 816.71 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.61E-026 (Modified Grain method) Subcooled liquid VP: 2.36E-022 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: -3.04 (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 Ketones Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.69E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.817E-032 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.04 (KowWin est) Log Kaw used: -22.503 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.463 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1813 Biowin2 (Non-Linear Model) : 0.2217 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3657 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1216 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8502 Biowin6 (MITI Non-Linear Model): 0.1106 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8839 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): 3.15E-020 Pa (2.36E-022 mm Hg) Log Koa (Koawin est ): 19.463 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.53E+013 Octanol/air (Koa) model: 7.13E+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 = 362.3574 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.253 Min Ozone Reaction: OVERALL Ozone Rate Constant = 7.540000 E-17 cm3/molecule-sec Half-Life = 0.152 Days (at 7E11 mol/cm3) Half-Life = 3.648 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 : 73.32 Log Koc: 1.865 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: -3.04 (estimated) Volatilization from Water: Henry LC: 7.69E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.641E+021 hours (6.836E+019 days) Half-Life from Model Lake : 1.79E+022 hours (7.458E+020 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 0.0848 0.593 1000 Water 40.8 208 1000 Soil 59 416 1000 Sediment 0.0706 1.87e+003 0 Persistence Time: 267 hr
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