- Charge
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxychromenium
c1cc(c(cc1c2ccc3c(cc(cc3[o+]2)O)O)O)O
InChI=1S/C15H10O5/c16-9-6-12(18)10-2-4-14(20-15(10)7-9)8-1-3-11(17)13(19)5-8/h1-7H,(H3-,16,17,18,19)/p+1
GDNIGMNXEKGFIP-UHFFFAOYSA-O
CSID:390308, http://www.chemspider.com/Chemical-Structure.390308.html (accessed 04:52, 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) = 2.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.42 (Adapted Stein & Brown method) Melting Pt (deg C): 189.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.81E-010 (Modified Grain method) Subcooled liquid VP: 1.5E-008 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): 291.2 log Kow used: 2.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.654 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.444E-013 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) : 1.0817 Biowin2 (Non-Linear Model) : 0.9422 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8253 (weeks ) Biowin4 (Primary Survey Model) : 3.6151 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2155 Biowin6 (MITI Non-Linear Model): 0.0634 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5348 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): 2E-006 Pa (1.5E-008 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.5 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.982 Mackay model : 0.992 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 256.9600 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.970 Min Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.309E+005 Log Koc: 5.520 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 = 1.437 (BCF = 27.37) log Kow used: 2.78 (estimated) Volatilization from Water: Henry LC: 3.44E-013 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 2.8E+009 hours (1.167E+008 days) Half-Life from Model Lake : 3.054E+010 hours (1.273E+009 days) Removal In Wastewater Treatment: Total removal: 4.20 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.09 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 0.000463 0.928 1000 Water 17.5 360 1000 Soil 82.3 720 1000 Sediment 0.196 3.24e+003 0 Persistence Time: 765 hr
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