Try beta.chemspider
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one
c1cc(c(cc1c2cc(=O)c3c(cc(cc3o2)O)O)O)O
InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
IQPNAANSBPBGFQ-UHFFFAOYSA-N
CSID:4444102, http://www.chemspider.com/Chemical-Structure.4444102.html (accessed 12:55, Apr 23, 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) = 2.36 Log Kow (Exper. database match) = 2.53 Exper. Ref: Perrissoud,D & Testa,B (1986) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 499.19 (Adapted Stein & Brown method) Melting Pt (deg C): 212.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.19E-013 (Modified Grain method) MP (exp database): 329.5 dec deg C Subcooled liquid VP: 6.13E-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): 387.5 log Kow used: 2.53 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 272.77 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.33E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.129E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.53 (exp database) Log Kaw used: -18.662 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.192 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2133 Biowin2 (Non-Linear Model) : 0.9876 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7115 (weeks-months) Biowin4 (Primary Survey Model) : 3.6484 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4777 Biowin6 (MITI Non-Linear Model): 0.2692 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3944 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): 8.17E-008 Pa (6.13E-010 mm Hg) Log Koa (Koawin est ): 21.192 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 36.7 Octanol/air (Koa) model: 3.82E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 230.9750 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.556 Hrs 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): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.058E+004 Log Koc: 4.024 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 = 0.408 (BCF = 2.559) log Kow used: 2.53 (expkow database) Volatilization from Water: Henry LC: 5.33E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.858E+017 hours (7.744E+015 days) Half-Life from Model Lake : 2.027E+018 hours (8.448E+016 days) Removal In Wastewater Treatment: Total removal: 3.18 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.08 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 2.54e-009 0.78 1000 Water 15.8 900 1000 Soil 84.1 1.8e+003 1000 Sediment 0.136 8.1e+003 0 Persistence Time: 1.66e+003 hr
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