Try beta.chemspider
1-(3,5-Dimethylphenyl)ethanone
Cc1cc(cc(c1)C(=O)C)C
InChI=1S/C10H12O/c1-7-4-8(2)6-10(5-7)9(3)11/h4-6H,1-3H3
BKIHFZLJJUNKMZ-UHFFFAOYSA-N
CSID:14217, http://www.chemspider.com/Chemical-Structure.14217.html (accessed 12:48, Jun 16, 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) = 2.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 228.73 (Adapted Stein & Brown method) Melting Pt (deg C): 25.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0782 (Modified Grain method) Subcooled liquid VP: 0.0786 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): 334.1 log Kow used: 2.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 674.83 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.19E-005 atm-m3/mole Group Method: 1.25E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.565E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.77 (KowWin est) Log Kaw used: -3.313 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.083 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7932 Biowin2 (Non-Linear Model) : 0.8328 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6995 (weeks-months) Biowin4 (Primary Survey Model) : 3.4746 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4970 Biowin6 (MITI Non-Linear Model): 0.5187 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6652 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): 10.5 Pa (0.0786 mm Hg) Log Koa (Koawin est ): 6.083 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.86E-007 Octanol/air (Koa) model: 2.97E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.03E-005 Mackay model : 2.29E-005 Octanol/air (Koa) model: 2.38E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.9752 E-12 cm3/molecule-sec Half-Life = 1.790 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.481 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.66E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 121.2 Log Koc: 2.083 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 = 0.592 (BCF = 3.904) log Kow used: 2.77 (estimated) Volatilization from Water: Henry LC: 1.25E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 58.26 hours (2.428 days) Half-Life from Model Lake : 737.7 hours (30.74 days) Removal In Wastewater Treatment: Total removal: 4.81 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.02 percent Total to Air: 0.68 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.42 43 1000 Water 20.2 900 1000 Soil 78.1 1.8e+003 1000 Sediment 0.28 8.1e+003 0 Persistence Time: 972 hr
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