1-(2-Methoxy-6-methylphenyl)ethanone
Cc1cccc(c1C(=O)C)OC
InChI=1S/C10H12O2/c1-7-5-4-6-9(12-3)10(7)8(2)11/h4-6H,1-3H3
WCOFWOOVCLIIFJ-UHFFFAOYSA-N
CSID:4934469, http://www.chemspider.com/Chemical-Structure.4934469.html (accessed 05:58, Jun 9, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 247.52 (Adapted Stein & Brown method) Melting Pt (deg C): 41.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0212 (Modified Grain method) Subcooled liquid VP: 0.0302 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): 708.3 log Kow used: 2.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1179.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.40E-007 atm-m3/mole Group Method: 9.52E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.467E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.30 (KowWin est) Log Kaw used: -4.582 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.882 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8628 Biowin2 (Non-Linear Model) : 0.9548 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6808 (weeks-months) Biowin4 (Primary Survey Model) : 3.5972 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6035 Biowin6 (MITI Non-Linear Model): 0.6565 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1950 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): 4.03 Pa (0.0302 mm Hg) Log Koa (Koawin est ): 6.882 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.45E-007 Octanol/air (Koa) model: 1.87E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.69E-005 Mackay model : 5.96E-005 Octanol/air (Koa) model: 0.00015 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.2429 E-12 cm3/molecule-sec Half-Life = 0.205 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.457 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.33E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 55.5 Log Koc: 1.744 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 = 0.232 (BCF = 1.708) log Kow used: 2.30 (estimated) Volatilization from Water: Henry LC: 9.52E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 80.12 hours (3.338 days) Half-Life from Model Lake : 981.5 hours (40.89 days) Removal In Wastewater Treatment: Total removal: 3.16 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.53 percent Total to Air: 0.53 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.295 4.91 1000 Water 25.6 900 1000 Soil 73.9 1.8e+003 1000 Sediment 0.149 8.1e+003 0 Persistence Time: 845 hr
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