Try beta.chemspider
2-(3,4,5-Trihydroxyphenyl)-3,4,5,7-chromanetetrol
c1c(cc(c(c1O)O)O)C2C(C(c3c(cc(cc3O2)O)O)O)O
InChI=1S/C15H14O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,13-22H
ZEACOKJOQLAYTD-UHFFFAOYSA-N
CSID:2338991, http://www.chemspider.com/Chemical-Structure.2338991.html (accessed 22:50, Jun 15, 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) = -0.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 570.09 (Adapted Stein & Brown method) Melting Pt (deg C): 245.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.38E-015 (Modified Grain method) Subcooled liquid VP: 3.38E-013 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): 3.557e+004 log Kow used: -0.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 34116 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.71E-031 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.645E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.02 (KowWin est) Log Kaw used: -28.955 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 28.935 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.6225 Biowin2 (Non-Linear Model) : 0.9994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0307 (weeks ) Biowin4 (Primary Survey Model) : 3.9172 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6178 Biowin6 (MITI Non-Linear Model): 0.4678 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.4071 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): 4.51E-011 Pa (3.38E-013 mm Hg) Log Koa (Koawin est ): 28.935 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.66E+004 Octanol/air (Koa) model: 2.11E+016 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 = 234.1601 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.548 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 477.8 Log Koc: 2.679 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: -0.02 (estimated) Volatilization from Water: Henry LC: 2.71E-031 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.878E+027 hours (1.616E+026 days) Half-Life from Model Lake : 4.231E+028 hours (1.763E+027 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 2.74e-017 1.1 1000 Water 38.5 360 1000 Soil 61.4 720 1000 Sediment 0.071 3.24e+003 0 Persistence Time: 582 hr
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