2-(Diethylamino)-1-phenyl-1-propanone
CCN(CC)C(C)C(=O)c1ccccc1
InChI=1S/C13H19NO/c1-4-14(5-2)11(3)13(15)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3
XXEPPPIWZFICOJ-UHFFFAOYSA-N
CSID:6762, http://www.chemspider.com/Chemical-Structure.6762.html (accessed 22:44, Apr 19, 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) = 3.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 286.14 (Adapted Stein & Brown method) Melting Pt (deg C): 55.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00214 (Modified Grain method) Subcooled liquid VP: 0.00406 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): 1059 log Kow used: 3.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5503.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.27E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.459E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.04 (KowWin est) Log Kaw used: -5.032 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.072 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5795 Biowin2 (Non-Linear Model) : 0.3136 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4902 (weeks-months) Biowin4 (Primary Survey Model) : 3.2462 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2248 Biowin6 (MITI Non-Linear Model): 0.1203 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2422 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): 0.541 Pa (0.00406 mm Hg) Log Koa (Koawin est ): 8.072 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.54E-006 Octanol/air (Koa) model: 2.9E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0002 Mackay model : 0.000443 Octanol/air (Koa) model: 0.00231 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 99.5463 E-12 cm3/molecule-sec Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.289 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000322 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 680.1 Log Koc: 2.833 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 = 0.802 (BCF = 6.334) log Kow used: 3.04 (estimated) Volatilization from Water: Henry LC: 2.27E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3697 hours (154 days) Half-Life from Model Lake : 4.045E+004 hours (1685 days) Removal In Wastewater Treatment: Total removal: 6.06 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.92 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.111 2.58 1000 Water 19.1 900 1000 Soil 80.3 1.8e+003 1000 Sediment 0.475 8.1e+003 0 Persistence Time: 1.05e+003 hr
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