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1-[4,5-Bis(dimethylamino)-1-naphthyl]ethanone
CC(=O)c1ccc(c2c1cccc2N(C)C)N(C)C
InChI=1S/C16H20N2O/c1-11(19)12-9-10-15(18(4)5)16-13(12)7-6-8-14(16)17(2)3/h6-10H,1-5H3
HFWWAGBASRAYLW-UHFFFAOYSA-N
CSID:596886, http://www.chemspider.com/Chemical-Structure.596886.html (accessed 00:54, Apr 30, 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) = 3.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 372.23 (Adapted Stein & Brown method) Melting Pt (deg C): 129.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.47E-006 (Modified Grain method) Subcooled liquid VP: 3.89E-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): 39.97 log Kow used: 3.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 267.23 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.42E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.928E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.20 (KowWin est) Log Kaw used: -8.005 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.205 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2218 Biowin2 (Non-Linear Model) : 0.0039 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1006 (months ) Biowin4 (Primary Survey Model) : 2.8797 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0593 Biowin6 (MITI Non-Linear Model): 0.0065 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5805 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): 0.00519 Pa (3.89E-005 mm Hg) Log Koa (Koawin est ): 11.205 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000578 Octanol/air (Koa) model: 0.0394 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0205 Mackay model : 0.0442 Octanol/air (Koa) model: 0.759 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 205.1612 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.626 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0323 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4240 Log Koc: 3.627 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 = 0.928 (BCF = 8.466) log Kow used: 3.20 (estimated) Volatilization from Water: Henry LC: 2.42E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.874E+006 hours (1.614E+005 days) Half-Life from Model Lake : 4.226E+007 hours (1.761E+006 days) Removal In Wastewater Treatment: Total removal: 7.80 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.66 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 0.00119 1.25 1000 Water 10.1 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 0.41 1.3e+004 0 Persistence Time: 2.69e+003 hr
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