Try beta.chemspider
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- 4 of 5 defined stereocentres
5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-3-chromeniumyl D-glucopyranoside
O(c1c([o+]c2c(c1)c(O)cc(O)c2)c3cc(O)c(O)c(O)c3)C4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO
InChI=1S/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/p+1/t15-,17-,18+,19-,21?/m1/s1
XENHPQQLDPAYIJ-KKUOEXSZSA-O
CSID:9180792, http://www.chemspider.com/Chemical-Structure.9180792.html (accessed 12:12, 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) = -0.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 735.95 (Adapted Stein & Brown method) Melting Pt (deg C): 322.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.52E-023 (Modified Grain method) Subcooled liquid VP: 1.72E-019 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): 1.369e+004 log Kow used: -0.56 (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 Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.364E-027 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0452 Biowin2 (Non-Linear Model) : 0.1909 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0752 (weeks ) Biowin4 (Primary Survey Model) : 3.8731 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4469 Biowin6 (MITI Non-Linear Model): 0.0124 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0242 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): 2.29E-017 Pa (1.72E-019 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.31E+011 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 375.7058 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.498 Min Ozone Reaction: OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.619 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 : 2242 Log Koc: 3.351 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: -0.56 (estimated) Volatilization from Water: Henry LC: 3.36E-027 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 3.755E+023 hours (1.565E+022 days) Half-Life from Model Lake : 4.096E+024 hours (1.707E+023 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.07e-006 0.542 1000 Water 38.9 360 1000 Soil 61.1 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 580 hr
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