1-(4-Biphenylyl)-3-[(4-sec-butylphenyl)amino]-1-propanone
CCC(C)c1ccc(cc1)NCCC(=O)c2ccc(cc2)c3ccccc3
InChI=1S/C25H27NO/c1-3-19(2)20-13-15-24(16-14-20)26-18-17-25(27)23-11-9-22(10-12-23)21-7-5-4-6-8-21/h4-16,19,26H,3,17-18H2,1-2H3
RMPNEASBZUDPGV-UHFFFAOYSA-N
CSID:3274804, http://www.chemspider.com/Chemical-Structure.3274804.html (accessed 04:26, Apr 18, 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) = 6.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 487.47 (Adapted Stein & Brown method) Melting Pt (deg C): 194.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.32E-010 (Modified Grain method) Subcooled liquid VP: 5.68E-008 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): 0.01131 log Kow used: 6.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.016968 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.47E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.876E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.67 (KowWin est) Log Kaw used: -8.221 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.891 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5332 Biowin2 (Non-Linear Model) : 0.1139 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1989 (months ) Biowin4 (Primary Survey Model) : 3.1377 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1452 Biowin6 (MITI Non-Linear Model): 0.0065 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0186 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): 7.57E-006 Pa (5.68E-008 mm Hg) Log Koa (Koawin est ): 14.891 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.396 Octanol/air (Koa) model: 191 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.935 Mackay model : 0.969 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 96.4160 E-12 cm3/molecule-sec Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.331 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.997E+005 Log Koc: 5.477 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 = 3.593 (BCF = 3920) log Kow used: 6.67 (estimated) Volatilization from Water: Henry LC: 1.47E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.531E+006 hours (3.138E+005 days) Half-Life from Model Lake : 8.215E+007 hours (3.423E+006 days) Removal In Wastewater Treatment: Total removal: 93.63 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.85 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 0.00552 2.66 1000 Water 1.52 1.44e+003 1000 Soil 41.6 2.88e+003 1000 Sediment 56.9 1.3e+004 0 Persistence Time: 5.58e+003 hr
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