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3-[(4-Chlorophenyl)(phenyl)methyl]-4-hydroxy-1,2-naphthalenedione
c1ccc(cc1)C(c2ccc(cc2)Cl)C3=C(c4ccccc4C(=O)C3=O)O
InChI=1S/C23H15ClO3/c24-16-12-10-15(11-13-16)19(14-6-2-1-3-7-14)20-21(25)17-8-4-5-9-18(17)22(26)23(20)27/h1-13,19,25H
SLBOZHINROHMTM-UHFFFAOYSA-N
CSID:5043880, http://www.chemspider.com/Chemical-Structure.5043880.html (accessed 01:53, Apr 27, 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) = 5.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 547.90 (Adapted Stein & Brown method) Melting Pt (deg C): 234.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.41E-014 (Modified Grain method) Subcooled liquid VP: 6.26E-012 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): 0.1458 log Kow used: 5.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0012267 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.19E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.154E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.24 (KowWin est) Log Kaw used: -12.425 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.665 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7282 Biowin2 (Non-Linear Model) : 0.3025 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2714 (weeks-months) Biowin4 (Primary Survey Model) : 3.2074 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1386 Biowin6 (MITI Non-Linear Model): 0.0034 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5372 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): 8.35E-010 Pa (6.26E-012 mm Hg) Log Koa (Koawin est ): 17.665 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.59E+003 Octanol/air (Koa) model: 1.14E+005 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 = 48.5276 E-12 cm3/molecule-sec Half-Life = 0.220 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.645 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 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 : 4534 Log Koc: 3.656 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 = 3.337 (BCF = 2172) log Kow used: 5.24 (estimated) Volatilization from Water: Henry LC: 9.19E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.233E+011 hours (5.139E+009 days) Half-Life from Model Lake : 1.346E+012 hours (5.607E+010 days) Removal In Wastewater Treatment: Total removal: 83.98 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.26 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 0.00876 1.46 1000 Water 7.43 900 1000 Soil 64.3 1.8e+003 1000 Sediment 28.3 8.1e+003 0 Persistence Time: 2.22e+003 hr
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