(5-Bromo-2-chlorophenyl)(3,4-dihydro-1(2H)-quinolinyl)methanone
c1ccc2c(c1)CCCN2C(=O)c3cc(ccc3Cl)Br
InChI=1S/C16H13BrClNO/c17-12-7-8-14(18)13(10-12)16(20)19-9-3-5-11-4-1-2-6-15(11)19/h1-2,4,6-8,10H,3,5,9H2
ZZFWFWGKWDEBNK-UHFFFAOYSA-N
CSID:1646316, http://www.chemspider.com/Chemical-Structure.1646316.html (accessed 12:27, Mar 28, 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) = 4.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 427.52 (Adapted Stein & Brown method) Melting Pt (deg C): 171.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.39E-008 (Modified Grain method) Subcooled liquid VP: 1.77E-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): 0.338 log Kow used: 4.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.73203 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.77E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.357E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.99 (KowWin est) Log Kaw used: -6.710 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.700 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5527 Biowin2 (Non-Linear Model) : 0.0835 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9526 (months ) Biowin4 (Primary Survey Model) : 3.1599 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0098 Biowin6 (MITI Non-Linear Model): 0.0142 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1639 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): 0.000236 Pa (1.77E-006 mm Hg) Log Koa (Koawin est ): 11.700 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0127 Octanol/air (Koa) model: 0.123 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.315 Mackay model : 0.504 Octanol/air (Koa) model: 0.908 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.7577 E-12 cm3/molecule-sec Half-Life = 0.470 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.640 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.409 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4583 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 = 3.140 (BCF = 1381) log Kow used: 4.99 (estimated) Volatilization from Water: Henry LC: 4.77E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.298E+005 hours (9577 days) Half-Life from Model Lake : 2.508E+006 hours (1.045E+005 days) Removal In Wastewater Treatment: Total removal: 77.38 percent Total biodegradation: 0.68 percent Total sludge adsorption: 76.71 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 0.0252 11.3 1000 Water 6.53 1.44e+003 1000 Soil 74 2.88e+003 1000 Sediment 19.5 1.3e+004 0 Persistence Time: 3.26e+003 hr
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