Try beta.chemspider
(4-Methoxyphenyl)acetyl chloride
COc1ccc(cc1)CC(=O)Cl
InChI=1S/C9H9ClO2/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3
CXJOONIFSVSFAD-UHFFFAOYSA-N
CSID:2016432, http://www.chemspider.com/Chemical-Structure.2016432.html (accessed 22:30, Jul 28, 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) = 1.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 256.22 (Adapted Stein & Brown method) Melting Pt (deg C): 47.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.012 (Modified Grain method) Subcooled liquid VP: 0.0193 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): 3925 log Kow used: 1.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1589.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acid Chloride/Halide Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.18E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.427E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.32 (KowWin est) Log Kaw used: -3.886 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.206 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8462 Biowin2 (Non-Linear Model) : 0.9613 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6582 (weeks-months) Biowin4 (Primary Survey Model) : 3.5900 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3357 Biowin6 (MITI Non-Linear Model): 0.2486 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4310 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): 2.57 Pa (0.0193 mm Hg) Log Koa (Koawin est ): 5.206 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.17E-006 Octanol/air (Koa) model: 3.94E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.21E-005 Mackay model : 9.33E-005 Octanol/air (Koa) model: 3.16E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.0909 E-12 cm3/molecule-sec Half-Life = 0.395 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.738 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.77E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 66.31 Log Koc: 1.822 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 = 0.314 (BCF = 2.06) log Kow used: 1.32 (estimated) Volatilization from Water: Henry LC: 3.18E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 251.6 hours (10.48 days) Half-Life from Model Lake : 2858 hours (119.1 days) Removal In Wastewater Treatment: Total removal: 2.11 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 percent Total to Air: 0.18 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.732 9.48 1000 Water 44.9 900 1000 Soil 54.2 1.8e+003 1000 Sediment 0.104 8.1e+003 0 Persistence Time: 620 hr
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