Try beta.chemspider
2-Chloro-1-(4-hydroxy-3,5-dimethylphenyl)ethanone
Cc1cc(cc(c1O)C)C(=O)CCl
InChI=1S/C10H11ClO2/c1-6-3-8(9(12)5-11)4-7(2)10(6)13/h3-4,13H,5H2,1-2H3
FKCAOMADEYRKQQ-UHFFFAOYSA-N
CSID:2044922, http://www.chemspider.com/Chemical-Structure.2044922.html (accessed 17:16, May 23, 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) = 2.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 319.58 (Adapted Stein & Brown method) Melting Pt (deg C): 97.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.13E-005 (Modified Grain method) Subcooled liquid VP: 0.00021 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): 1140 log Kow used: 2.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8075.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.38E-010 atm-m3/mole Group Method: 4.66E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.469E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.54 (KowWin est) Log Kaw used: -7.747 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.287 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7736 Biowin2 (Non-Linear Model) : 0.4862 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4712 (weeks-months) Biowin4 (Primary Survey Model) : 3.3409 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4530 Biowin6 (MITI Non-Linear Model): 0.2240 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3982 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): 0.028 Pa (0.00021 mm Hg) Log Koa (Koawin est ): 10.287 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000107 Octanol/air (Koa) model: 0.00475 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00386 Mackay model : 0.0085 Octanol/air (Koa) model: 0.276 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.5342 E-12 cm3/molecule-sec Half-Life = 2.359 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.307 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00618 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 395.2 Log Koc: 2.597 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 = 0.417 (BCF = 2.614) log Kow used: 2.54 (estimated) Volatilization from Water: Henry LC: 4.66E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.771E+006 hours (7.378E+004 days) Half-Life from Model Lake : 1.932E+007 hours (8.049E+005 days) Removal In Wastewater Treatment: Total removal: 3.21 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.11 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 0.00383 56.6 1000 Water 15.7 900 1000 Soil 84.2 1.8e+003 1000 Sediment 0.138 8.1e+003 0 Persistence Time: 1.66e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight