(6-Methyl-3,4-dihydro-1(2H)-quinolinyl)(2,4,5-trimethoxyphenyl)methanone
Cc1ccc2c(c1)CCCN2C(=O)c3cc(c(cc3OC)OC)OC
InChI=1S/C20H23NO4/c1-13-7-8-16-14(10-13)6-5-9-21(16)20(22)15-11-18(24-3)19(25-4)12-17(15)23-2/h7-8,10-12H,5-6,9H2,1-4H3
GTAVLQULKZEJLF-UHFFFAOYSA-N
CSID:1255831, http://www.chemspider.com/Chemical-Structure.1255831.html (accessed 22:34, Apr 19, 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) = 3.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 460.68 (Adapted Stein & Brown method) Melting Pt (deg C): 194.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.44E-009 (Modified Grain method) Subcooled liquid VP: 2.67E-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): 4.589 log Kow used: 3.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.64199 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.69E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.346E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.73 (KowWin est) Log Kaw used: -9.821 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.551 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3002 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0664 (months ) Biowin4 (Primary Survey Model) : 3.6549 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4763 Biowin6 (MITI Non-Linear Model): 0.2383 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6472 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): 3.56E-005 Pa (2.67E-007 mm Hg) Log Koa (Koawin est ): 13.551 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0843 Octanol/air (Koa) model: 8.73 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.753 Mackay model : 0.871 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 209.8968 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.611 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.812 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4580 Log Koc: 3.661 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 = 2.169 (BCF = 147.6) log Kow used: 3.73 (estimated) Volatilization from Water: Henry LC: 3.69E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.932E+008 hours (1.222E+007 days) Half-Life from Model Lake : 3.198E+009 hours (1.333E+008 days) Removal In Wastewater Treatment: Total removal: 19.41 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.17 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 9.25e-005 1.22 1000 Water 8.85 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 1.36 1.3e+004 0 Persistence Time: 2.87e+003 hr
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