Try beta.chemspider
4-(2-Bromophenyl)-6,7-dimethyl-3,4-dihydro-2(1H)-quinolinone
Cc1cc2c(cc1C)NC(=O)CC2c3ccccc3Br
InChI=1S/C17H16BrNO/c1-10-7-14-13(12-5-3-4-6-15(12)18)9-17(20)19-16(14)8-11(10)2/h3-8,13H,9H2,1-2H3,(H,19,20)
ZRSOAWXIGBKGNZ-UHFFFAOYSA-N
CSID:2172210, http://www.chemspider.com/Chemical-Structure.2172210.html (accessed 10:39, Jun 16, 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) = 4.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 466.58 (Adapted Stein & Brown method) Melting Pt (deg C): 196.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.94E-009 (Modified Grain method) Subcooled liquid VP: 1.9E-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): 0.8916 log Kow used: 4.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.30016 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.18E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.433E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.64 (KowWin est) Log Kaw used: -8.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.957 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8542 Biowin2 (Non-Linear Model) : 0.7435 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0547 (months ) Biowin4 (Primary Survey Model) : 3.2176 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1653 Biowin6 (MITI Non-Linear Model): 0.0581 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2493 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): 2.53E-005 Pa (1.9E-007 mm Hg) Log Koa (Koawin est ): 12.957 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.118 Octanol/air (Koa) model: 2.22 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.811 Mackay model : 0.905 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.9934 E-12 cm3/molecule-sec Half-Life = 0.184 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.213 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.858 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.311E+004 Log Koc: 4.118 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 = 2.871 (BCF = 743.1) log Kow used: 4.64 (estimated) Volatilization from Water: Henry LC: 1.18E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.017E+006 hours (3.757E+005 days) Half-Life from Model Lake : 9.836E+007 hours (4.098E+006 days) Removal In Wastewater Treatment: Total removal: 63.14 percent Total biodegradation: 0.57 percent Total sludge adsorption: 62.57 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 0.00345 4.43 1000 Water 7.46 1.44e+003 1000 Soil 82.4 2.88e+003 1000 Sediment 10.2 1.3e+004 0 Persistence Time: 3.11e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight