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2-(4-Chlorophenyl)-1-(2,4-dihydroxy-3-methylphenyl)ethanone
Cc1c(ccc(c1O)C(=O)Cc2ccc(cc2)Cl)O
InChI=1S/C15H13ClO3/c1-9-13(17)7-6-12(15(9)19)14(18)8-10-2-4-11(16)5-3-10/h2-7,17,19H,8H2,1H3
LIOWJOSNNPRRGC-UHFFFAOYSA-N
CSID:555485, http://www.chemspider.com/Chemical-Structure.555485.html (accessed 08:24, Apr 26, 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) = 4.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 416.49 (Adapted Stein & Brown method) Melting Pt (deg C): 173.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.34E-009 (Modified Grain method) Subcooled liquid VP: 1.5E-007 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): 11.34 log Kow used: 4.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 518.02 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.83E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.393E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.39 (KowWin est) Log Kaw used: -9.442 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.832 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7812 Biowin2 (Non-Linear Model) : 0.3970 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3216 (weeks-months) Biowin4 (Primary Survey Model) : 3.2033 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1763 Biowin6 (MITI Non-Linear Model): 0.0489 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8628 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): 2E-005 Pa (1.5E-007 mm Hg) Log Koa (Koawin est ): 13.832 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.15 Octanol/air (Koa) model: 16.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.844 Mackay model : 0.923 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 201.1165 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.638 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.884 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.425E+004 Log Koc: 4.154 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 = 1.840 (BCF = 69.21) log Kow used: 4.39 (estimated) Volatilization from Water: Henry LC: 8.83E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.103E+008 hours (4.596E+006 days) Half-Life from Model Lake : 1.203E+009 hours (5.014E+007 days) Removal In Wastewater Treatment: Total removal: 50.14 percent Total biodegradation: 0.48 percent Total sludge adsorption: 49.66 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 0.000489 1.28 1000 Water 10.3 900 1000 Soil 83.7 1.8e+003 1000 Sediment 6.02 8.1e+003 0 Persistence Time: 1.95e+003 hr
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