Try beta.chemspider
1-(5-Chloro-2-hydroxy-4-methylphenyl)ethanone
Cc1cc(c(cc1Cl)C(=O)C)O
InChI=1S/C9H9ClO2/c1-5-3-9(12)7(6(2)11)4-8(5)10/h3-4,12H,1-2H3
HDUSGGZSLVCDKY-UHFFFAOYSA-N
CSID:520022, http://www.chemspider.com/Chemical-Structure.520022.html (accessed 15:31, Jul 4, 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) = 3.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 289.90 (Adapted Stein & Brown method) Melting Pt (deg C): 81.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000334 (Modified Grain method) Subcooled liquid VP: 0.00117 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): 396 log Kow used: 3.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16285 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-006 atm-m3/mole Group Method: 1.23E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.049E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.16 (KowWin est) Log Kaw used: -4.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.527 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6545 Biowin2 (Non-Linear Model) : 0.3553 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5436 (weeks-months) Biowin4 (Primary Survey Model) : 3.3650 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4093 Biowin6 (MITI Non-Linear Model): 0.2433 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5196 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): 0.156 Pa (0.00117 mm Hg) Log Koa (Koawin est ): 7.527 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.92E-005 Octanol/air (Koa) model: 8.26E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000694 Mackay model : 0.00154 Octanol/air (Koa) model: 0.00066 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.5349 E-12 cm3/molecule-sec Half-Life = 0.454 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.454 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00112 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 204.5 Log Koc: 2.311 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 = 0.895 (BCF = 7.85) log Kow used: 3.16 (estimated) Volatilization from Water: Henry LC: 1.05E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 759 hours (31.63 days) Half-Life from Model Lake : 8394 hours (349.8 days) Removal In Wastewater Treatment: Total removal: 7.36 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.17 percent Total to Air: 0.06 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.419 10.9 1000 Water 18.7 900 1000 Soil 80.3 1.8e+003 1000 Sediment 0.611 8.1e+003 0 Persistence Time: 1.05e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight