2-Chloro-1-(2,4-dihydroxyphenyl)ethanone
c1cc(c(cc1O)O)C(=O)CCl
InChI=1S/C8H7ClO3/c9-4-8(12)6-2-1-5(10)3-7(6)11/h1-3,10-11H,4H2
PKYLMJSVVVYYRS-UHFFFAOYSA-N
CSID:1781372, http://www.chemspider.com/Chemical-Structure.1781372.html (accessed 08:36, Apr 19, 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) = 1.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 332.59 (Adapted Stein & Brown method) Melting Pt (deg C): 119.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.77E-006 (Modified Grain method) Subcooled liquid VP: 3.26E-005 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): 6294 log Kow used: 1.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.9265e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.71E-011 atm-m3/mole Group Method: 4.99E-014 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.471E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.74 (KowWin est) Log Kaw used: -8.715 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.455 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7858 Biowin2 (Non-Linear Model) : 0.4677 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7039 (weeks-months) Biowin4 (Primary Survey Model) : 3.5351 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4784 Biowin6 (MITI Non-Linear Model): 0.2890 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3307 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): 0.00435 Pa (3.26E-005 mm Hg) Log Koa (Koawin est ): 10.455 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00069 Octanol/air (Koa) model: 0.007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0243 Mackay model : 0.0523 Octanol/air (Koa) model: 0.359 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.5462 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.640 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0383 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 239 Log Koc: 2.378 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 = -0.197 (BCF = 0.6354) log Kow used: 1.74 (estimated) Volatilization from Water: Henry LC: 4.71E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.698E+007 hours (7.075E+005 days) Half-Life from Model Lake : 1.852E+008 hours (7.718E+006 days) Removal In Wastewater Treatment: Total removal: 2.07 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.97 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 0.000508 1.28 1000 Water 28.1 900 1000 Soil 71.8 1.8e+003 1000 Sediment 0.0838 8.1e+003 0 Persistence Time: 1.29e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight