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1-(4-Anilino-2-methyl-3,4-dihydro-1(2H)-quinolinyl)-1-propanone
CCC(=O)N1c2ccccc2C(CC1C)Nc3ccccc3
InChI=1S/C19H22N2O/c1-3-19(22)21-14(2)13-17(16-11-7-8-12-18(16)21)20-15-9-5-4-6-10-15/h4-12,14,17,20H,3,13H2,1-2H3
PKYORNOFPIDINL-UHFFFAOYSA-N
CSID:512754, http://www.chemspider.com/Chemical-Structure.512754.html (accessed 13:22, Jun 14, 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) = 3.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 427.90 (Adapted Stein & Brown method) Melting Pt (deg C): 164.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.37E-008 (Modified Grain method) Subcooled liquid VP: 1.73E-006 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): 25.53 log Kow used: 3.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.0911 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.17E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.665E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.18 (KowWin est) Log Kaw used: -9.476 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.656 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7119 Biowin2 (Non-Linear Model) : 0.8040 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3814 (weeks-months) Biowin4 (Primary Survey Model) : 3.5249 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0481 Biowin6 (MITI Non-Linear Model): 0.0122 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8309 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): 0.000231 Pa (1.73E-006 mm Hg) Log Koa (Koawin est ): 12.656 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.013 Octanol/air (Koa) model: 1.11 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.32 Mackay model : 0.51 Octanol/air (Koa) model: 0.989 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 92.3860 E-12 cm3/molecule-sec Half-Life = 0.116 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.389 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.415 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.004E+004 Log Koc: 4.478 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 = 1.748 (BCF = 55.92) log Kow used: 3.18 (estimated) Volatilization from Water: Henry LC: 8.17E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.23E+008 hours (5.123E+006 days) Half-Life from Model Lake : 1.341E+009 hours (5.589E+007 days) Removal In Wastewater Treatment: Total removal: 7.55 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.41 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 9.82e-005 2.78 1000 Water 12.3 900 1000 Soil 87.3 1.8e+003 1000 Sediment 0.42 8.1e+003 0 Persistence Time: 1.81e+003 hr
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