- 1 of 1 defined stereocentres
(2S)-5,7,8-Trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-[1]benzofuro[3,2-g]chromen-4-one
C1[C@H](OC2=C(C1=O)C(=C3C4=CC(=C(C=C4OC3=C2)O)O)O)C5=CC=C(C=C5)O
InChI=1S/C21H14O7/c22-10-3-1-9(2-4-10)15-7-14(25)20-18(27-15)8-17-19(21(20)26)11-5-12(23)13(24)6-16(11)28-17/h1-6,8,15,22-24,26H,7H2/t15-/m0/s1
DBSPNTHFWOUQFX-HNNXBMFYSA-N
CSID:8309753, http://www.chemspider.com/Chemical-Structure.8309753.html (accessed 02:58, Apr 19, 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) = 4.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 611.48 (Adapted Stein & Brown method) Melting Pt (deg C): 264.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.39E-016 (Modified Grain method) Subcooled liquid VP: 2.71E-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): 0.3253 log Kow used: 4.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6506 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.32E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.779E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.19 (KowWin est) Log Kaw used: -21.023 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.213 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3013 Biowin2 (Non-Linear Model) : 0.9951 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4499 (weeks-months) Biowin4 (Primary Survey Model) : 3.5927 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4192 Biowin6 (MITI Non-Linear Model): 0.1646 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3682 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): 3.61E-011 Pa (2.71E-013 mm Hg) Log Koa (Koawin est ): 25.213 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.3E+004 Octanol/air (Koa) model: 4.01E+012 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 = 247.5742 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.518 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 : 7.371E+005 Log Koc: 5.868 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 = 1.685 (BCF = 48.47) log Kow used: 4.19 (estimated) Volatilization from Water: Henry LC: 2.32E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.909E+019 hours (2.045E+018 days) Half-Life from Model Lake : 5.355E+020 hours (2.231E+019 days) Removal In Wastewater Treatment: Total removal: 39.41 percent Total biodegradation: 0.39 percent Total sludge adsorption: 39.02 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 9.91e-010 1.04 1000 Water 10.7 900 1000 Soil 85.4 1.8e+003 1000 Sediment 3.92 8.1e+003 0 Persistence Time: 1.92e+003 hr
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