2-[Hydroxy(phenyl)methylene]-1,3-diphenyl-1,3-propanedione
c1ccc(cc1)C(=C(C(=O)c2ccccc2)C(=O)c3ccccc3)O
InChI=1S/C22H16O3/c23-20(16-10-4-1-5-11-16)19(21(24)17-12-6-2-7-13-17)22(25)18-14-8-3-9-15-18/h1-15,23H
HXPCXENXJUJGAW-UHFFFAOYSA-N
CSID:2358786, http://www.chemspider.com/Chemical-Structure.2358786.html (accessed 09:42, Jun 2, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 495.78 (Adapted Stein & Brown method) Melting Pt (deg C): 194.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.11E-012 (Modified Grain method) Subcooled liquid VP: 2.51E-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): 6.141 log Kow used: 3.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.395 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diketones Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.63E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.892E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.67 (KowWin est) Log Kaw used: -12.638 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.308 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1479 Biowin2 (Non-Linear Model) : 0.9812 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6546 (weeks-months) Biowin4 (Primary Survey Model) : 3.4737 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2551 Biowin6 (MITI Non-Linear Model): 0.0772 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5918 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): 3.35E-008 Pa (2.51E-010 mm Hg) Log Koa (Koawin est ): 16.308 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 89.6 Octanol/air (Koa) model: 4.99E+003 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 = 19.0031 E-12 cm3/molecule-sec Half-Life = 0.563 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.754 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 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 : 1218 Log Koc: 3.086 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 = 1.285 (BCF = 19.29) log Kow used: 3.67 (estimated) Volatilization from Water: Henry LC: 5.63E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.884E+011 hours (7.852E+009 days) Half-Life from Model Lake : 2.056E+012 hours (8.566E+010 days) Removal In Wastewater Treatment: Total removal: 17.51 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.29 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 0.000189 6.65 1000 Water 11.4 900 1000 Soil 87.4 1.8e+003 1000 Sediment 1.23 8.1e+003 0 Persistence Time: 1.85e+003 hr
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