Try beta.chemspider
4-(5-Bromo-2-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-2(1H)-quinolinone
COc1cc2c(cc1OC)NC(=O)CC2c3cc(ccc3F)Br
InChI=1S/C17H15BrFNO3/c1-22-15-6-12-10(11-5-9(18)3-4-13(11)19)7-17(21)20-14(12)8-16(15)23-2/h3-6,8,10H,7H2,1-2H3,(H,20,21)
CRNVHHQMACKLIP-UHFFFAOYSA-N
CSID:2235539, http://www.chemspider.com/Chemical-Structure.2235539.html (accessed 14:00, May 21, 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) = 3.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 488.02 (Adapted Stein & Brown method) Melting Pt (deg C): 207.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.49E-010 (Modified Grain method) Subcooled liquid VP: 5.51E-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): 5.179 log Kow used: 3.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.74693 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.94E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.269E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.39 (KowWin est) Log Kaw used: -10.793 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.183 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1748 Biowin2 (Non-Linear Model) : 0.0011 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5707 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4503 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3341 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2134 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): 7.35E-006 Pa (5.51E-008 mm Hg) Log Koa (Koawin est ): 14.183 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.408 Octanol/air (Koa) model: 37.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.937 Mackay model : 0.97 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 153.6108 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.836 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.953 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4102 Log Koc: 3.613 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 = 1.909 (BCF = 81.12) log Kow used: 3.39 (estimated) Volatilization from Water: Henry LC: 3.94E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.898E+009 hours (1.207E+008 days) Half-Life from Model Lake : 3.161E+010 hours (1.317E+009 days) Removal In Wastewater Treatment: Total removal: 10.76 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.60 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 1.67e-005 1.67 1000 Water 5.1 4.32e+003 1000 Soil 94.5 8.64e+003 1000 Sediment 0.408 3.89e+004 0 Persistence Time: 7.4e+003 hr
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