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2-Ethyl-1-(2,2,4-trimethyl-4-phenyl-3,4-dihydro-1(2H)-quinolinyl)-1-butanone
CCC(CC)C(=O)N1c2ccccc2C(CC1(C)C)(C)c3ccccc3
InChI=1S/C24H31NO/c1-6-18(7-2)22(26)25-21-16-12-11-15-20(21)24(5,17-23(25,3)4)19-13-9-8-10-14-19/h8-16,18H,6-7,17H2,1-5H3
VYBFFTOERBODNM-UHFFFAOYSA-N
CSID:2680057, http://www.chemspider.com/Chemical-Structure.2680057.html (accessed 07:19, Apr 25, 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) = 6.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 444.98 (Adapted Stein & Brown method) Melting Pt (deg C): 179.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.61E-008 (Modified Grain method) Subcooled liquid VP: 6.54E-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): 0.03247 log Kow used: 6.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.014973 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.79E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.280E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.19 (KowWin est) Log Kaw used: -5.708 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.898 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5515 Biowin2 (Non-Linear Model) : 0.2869 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9703 (months ) Biowin4 (Primary Survey Model) : 3.2469 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0781 Biowin6 (MITI Non-Linear Model): 0.0240 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6727 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): 8.72E-005 Pa (6.54E-007 mm Hg) Log Koa (Koawin est ): 11.898 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0344 Octanol/air (Koa) model: 0.194 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.554 Mackay model : 0.733 Octanol/air (Koa) model: 0.939 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.9273 E-12 cm3/molecule-sec Half-Life = 0.346 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.150 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.644 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.995E+005 Log Koc: 5.476 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 = 4.064 (BCF = 1.158e+004) log Kow used: 6.19 (estimated) Volatilization from Water: Henry LC: 4.79E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.285E+004 hours (952.2 days) Half-Life from Model Lake : 2.495E+005 hours (1.039E+004 days) Removal In Wastewater Treatment: Total removal: 92.81 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.04 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 0.0566 8.3 1000 Water 2.32 1.44e+003 1000 Soil 39.3 2.88e+003 1000 Sediment 58.3 1.3e+004 0 Persistence Time: 4.45e+003 hr
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