Try beta.chemspider
1-(4-Methyl-1-naphthyl)ethanone
Cc1ccc(c2c1cccc2)C(=O)C
InChI=1S/C13H12O/c1-9-7-8-12(10(2)14)13-6-4-3-5-11(9)13/h3-8H,1-2H3
BKGIZYOJHJKFJP-UHFFFAOYSA-N
CSID:88133, http://www.chemspider.com/Chemical-Structure.88133.html (accessed 19:39, May 21, 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) = 3.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 311.78 (Adapted Stein & Brown method) Melting Pt (deg C): 82.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000292 (Modified Grain method) Subcooled liquid VP: 0.00104 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): 65.94 log Kow used: 3.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 49.824 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.06E-006 atm-m3/mole Group Method: 8.10E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.074E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.40 (KowWin est) Log Kaw used: -4.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.763 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7213 Biowin2 (Non-Linear Model) : 0.6264 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6947 (weeks-months) Biowin4 (Primary Survey Model) : 3.4912 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3729 Biowin6 (MITI Non-Linear Model): 0.2866 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5797 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): 0.139 Pa (0.00104 mm Hg) Log Koa (Koawin est ): 7.763 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.16E-005 Octanol/air (Koa) model: 1.42E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000781 Mackay model : 0.00173 Octanol/air (Koa) model: 0.00114 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.1901 E-12 cm3/molecule-sec Half-Life = 0.442 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.306 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00125 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 865.8 Log Koc: 2.937 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 = 1.076 (BCF = 11.9) log Kow used: 3.40 (estimated) Volatilization from Water: Henry LC: 8.1E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 982.5 hours (40.94 days) Half-Life from Model Lake : 1.083E+004 hours (451.3 days) Removal In Wastewater Treatment: Total removal: 10.99 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.78 percent Total to Air: 0.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.394 10.6 1000 Water 17.9 900 1000 Soil 80.7 1.8e+003 1000 Sediment 1.03 8.1e+003 0 Persistence Time: 1.08e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight