- Charge
- 4 of 4 defined stereocentres
2-(3,4-Dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-chromeniumyl beta-L-arabinofuranoside
[o+]2c(c(O[C@H]1O[C@H]([C@H](O)[C@H]1O)CO)cc3c(O)cc(O)cc23)c4cc(O)c(O)c(OC)c4
InChI=1S/C21H20O11/c1-29-14-3-8(2-12(25)17(14)26)20-15(31-21-19(28)18(27)16(7-22)32-21)6-10-11(24)4-9(23)5-13(10)30-20/h2-6,16,18-19,21-22,27-28H,7H2,1H3,(H3-,23,24,25,26)/p+1/t16-,18-,19+,21-/m0/s1
IUZJSDZAANLOFM-ROPHOZQPSA-O
CSID:8401273, http://www.chemspider.com/Chemical-Structure.8401273.html (accessed 09:05, 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) = -0.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 675.76 (Adapted Stein & Brown method) Melting Pt (deg C): 294.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.17E-020 (Modified Grain method) Subcooled liquid VP: 2.18E-017 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): 8927 log Kow used: -0.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 82142 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]: 1.437E-024 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) : 0.9102 Biowin2 (Non-Linear Model) : 0.2698 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8360 (weeks ) Biowin4 (Primary Survey Model) : 3.8041 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4523 Biowin6 (MITI Non-Linear Model): 0.0192 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8698 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): 2.91E-015 Pa (2.18E-017 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.03E+009 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 = 348.9972 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.066 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 : 323.1 Log Koc: 2.509 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: -0.23 (estimated) Volatilization from Water: Henry LC: 1.44E-024 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 8.635E+020 hours (3.598E+019 days) Half-Life from Model Lake : 9.42E+021 hours (3.925E+020 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 3.01e-006 0.574 1000 Water 38.7 360 1000 Soil 61.2 720 1000 Sediment 0.0712 3.24e+003 0 Persistence Time: 581 hr
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