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2-Hydroxy-4-(4-hydroxyphenyl)-1H-phenalen-1-one
c1cc2ccc(c3c2c(c1)C(=O)C(=C3)O)c4ccc(cc4)O
InChI=1S/C19H12O3/c20-13-7-4-11(5-8-13)14-9-6-12-2-1-3-15-18(12)16(14)10-17(21)19(15)22/h1-10,20-21H
UQMKPTIDKHEGFW-UHFFFAOYSA-N
CSID:2035535, http://www.chemspider.com/Chemical-Structure.2035535.html (accessed 09:38, Apr 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) = 3.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 515.85 (Adapted Stein & Brown method) Melting Pt (deg C): 220.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.04E-013 (Modified Grain method) Subcooled liquid VP: 6.11E-011 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): 2.482 log Kow used: 3.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.85424 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.02E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.703E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.78 (KowWin est) Log Kaw used: -10.380 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.160 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8917 Biowin2 (Non-Linear Model) : 0.6197 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7559 (weeks ) Biowin4 (Primary Survey Model) : 3.5787 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2777 Biowin6 (MITI Non-Linear Model): 0.0862 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2747 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): 8.15E-009 Pa (6.11E-011 mm Hg) Log Koa (Koawin est ): 14.160 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 368 Octanol/air (Koa) model: 35.5 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 = 68.5274 E-12 cm3/molecule-sec Half-Life = 0.156 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.873 Hrs 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 : 3297 Log Koc: 3.518 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 = 1.374 (BCF = 23.68) log Kow used: 3.78 (estimated) Volatilization from Water: Henry LC: 1.02E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.746E+008 hours (4.061E+007 days) Half-Life from Model Lake : 1.063E+010 hours (4.43E+008 days) Removal In Wastewater Treatment: Total removal: 21.12 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.87 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 0.145 2.91 1000 Water 20.1 360 1000 Soil 78.1 720 1000 Sediment 1.6 3.24e+003 0 Persistence Time: 587 hr
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