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N-(2,4-Dimethylphenyl)-3-oxobutanamide
Cc1ccc(c(c1)C)NC(=O)CC(=O)C
InChI=1S/C12H15NO2/c1-8-4-5-11(9(2)6-8)13-12(15)7-10(3)14/h4-6H,7H2,1-3H3,(H,13,15)
HGVIAKXYAZRSEG-UHFFFAOYSA-N
CSID:193132, http://www.chemspider.com/Chemical-Structure.193132.html (accessed 02:47, May 6, 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) = 1.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 375.01 (Adapted Stein & Brown method) Melting Pt (deg C): 137.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.08E-006 (Modified Grain method) MP (exp database): 89-91 deg C Subcooled liquid VP: 3.34E-005 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): 1994 log Kow used: 1.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3327.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.06E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.094E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.54 (KowWin est) Log Kaw used: -9.684 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.224 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9761 Biowin2 (Non-Linear Model) : 0.9703 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5192 (weeks-months) Biowin4 (Primary Survey Model) : 3.5977 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5033 Biowin6 (MITI Non-Linear Model): 0.4361 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2071 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): 0.00445 Pa (3.34E-005 mm Hg) Log Koa (Koawin est ): 11.224 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000674 Octanol/air (Koa) model: 0.0411 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0238 Mackay model : 0.0511 Octanol/air (Koa) model: 0.767 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.5580 E-12 cm3/molecule-sec Half-Life = 0.547 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.563 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0374 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 31.78 Log Koc: 1.502 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 = 0.485 (BCF = 3.055) log Kow used: 1.54 (estimated) Volatilization from Water: Henry LC: 5.06E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.658E+008 hours (6.907E+006 days) Half-Life from Model Lake : 1.808E+009 hours (7.535E+007 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 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 5.78e-005 13.1 1000 Water 32.1 900 1000 Soil 67.8 1.8e+003 1000 Sediment 0.0831 8.1e+003 0 Persistence Time: 1.21e+003 hr
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