- Charge
2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxychromenium
c1cc(c(cc1c2c(cc3c(cc(cc3[o+]2)O)O)O)O)O
InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1
VEVZSMAEJFVWIL-UHFFFAOYSA-O
CSID:114193, http://www.chemspider.com/Chemical-Structure.114193.html (accessed 23:33, Mar 28, 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) = 1.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 502.41 (Adapted Stein & Brown method) Melting Pt (deg C): 213.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.55E-012 (Modified Grain method) Subcooled liquid VP: 1.58E-010 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): 1345 log Kow used: 1.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.341 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.356E-016 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) : 1.2328 Biowin2 (Non-Linear Model) : 0.9754 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9499 (weeks ) Biowin4 (Primary Survey Model) : 3.7215 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3229 Biowin6 (MITI Non-Linear Model): 0.1016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7411 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): 2.11E-008 Pa (1.58E-010 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 142 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 = 287.6000 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.777 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.489E+004 Log Koc: 4.396 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 = 0.755 (BCF = 5.694) log Kow used: 1.89 (estimated) Volatilization from Water: Henry LC: 4.36E-016 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 2.278E+012 hours (9.492E+010 days) Half-Life from Model Lake : 2.485E+013 hours (1.036E+012 days) Removal In Wastewater Treatment: Total removal: 2.16 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.06 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 6.73e-005 0.836 1000 Water 24.1 360 1000 Soil 75.8 720 1000 Sediment 0.076 3.24e+003 0 Persistence Time: 697 hr
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