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3-[(4-sec-Butylphenyl)amino]-1-(2-naphthyl)-1-propanone
CCC(C)c1ccc(cc1)NCCC(=O)c2ccc3ccccc3c2
InChI=1S/C23H25NO/c1-3-17(2)18-10-12-22(13-11-18)24-15-14-23(25)21-9-8-19-6-4-5-7-20(19)16-21/h4-13,16-17,24H,3,14-15H2,1-2H3
RDTZJCQGPQLPTB-UHFFFAOYSA-N
CSID:2604053, http://www.chemspider.com/Chemical-Structure.2604053.html (accessed 21:15, May 20, 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) = 6.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 460.13 (Adapted Stein & Brown method) Melting Pt (deg C): 178.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.92E-009 (Modified Grain method) Subcooled liquid VP: 2.75E-007 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): 0.05155 log Kow used: 6.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.073879 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.86E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.855E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.08 (KowWin est) Log Kaw used: -8.119 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.199 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4175 Biowin2 (Non-Linear Model) : 0.0299 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2344 (months ) Biowin4 (Primary Survey Model) : 3.1704 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0842 Biowin6 (MITI Non-Linear Model): 0.0107 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0459 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): 3.67E-005 Pa (2.75E-007 mm Hg) Log Koa (Koawin est ): 14.199 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0818 Octanol/air (Koa) model: 38.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.747 Mackay model : 0.867 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.6311 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.171 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.807 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.81E+004 Log Koc: 4.945 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 = 3.141 (BCF = 1382) log Kow used: 6.08 (estimated) Volatilization from Water: Henry LC: 1.86E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.731E+006 hours (2.388E+005 days) Half-Life from Model Lake : 6.252E+007 hours (2.605E+006 days) Removal In Wastewater Treatment: Total removal: 92.47 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.70 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 0.00213 2.34 1000 Water 2.26 1.44e+003 1000 Soil 48.1 2.88e+003 1000 Sediment 49.6 1.3e+004 0 Persistence Time: 5.2e+003 hr
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