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7-Chloro-N-{4'-chloro-5-[(diethylamino)methyl]-6-ethoxy-3-biphenylyl}-4-quinolinamine
CCN(CC)Cc1cc(cc(c1OCC)c2ccc(cc2)Cl)Nc3ccnc4c3ccc(c4)Cl
InChI=1S/C28H29Cl2N3O/c1-4-33(5-2)18-20-15-23(32-26-13-14-31-27-16-22(30)11-12-24(26)27)17-25(28(20)34-6-3)19-7-9-21(29)10-8-19/h7-17H,4-6,18H2,1-3H3,(H,31,32)
ZQVGEYUHJJYWTN-UHFFFAOYSA-N
CSID:486779, http://www.chemspider.com/Chemical-Structure.486779.html (accessed 06:50, May 29, 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) = 7.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 608.85 (Adapted Stein & Brown method) Melting Pt (deg C): 263.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-013 (Modified Grain method) Subcooled liquid VP: 4.33E-011 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): 0.001722 log Kow used: 7.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0035356 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.29E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.005E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.80 (KowWin est) Log Kaw used: -13.756 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.556 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1598 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2454 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4844 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6097 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3609 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): 5.77E-009 Pa (4.33E-011 mm Hg) Log Koa (Koawin est ): 21.556 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 520 Octanol/air (Koa) model: 8.83E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 356.9041 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.578 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.096E+007 Log Koc: 7.612 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 = 3.712 (BCF = 5152) log Kow used: 7.80 (estimated) Volatilization from Water: Henry LC: 4.29E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.035E+012 hours (1.264E+011 days) Half-Life from Model Lake : 3.311E+013 hours (1.379E+012 days) Removal In Wastewater Treatment: Total removal: 94.01 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.23 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 1.45e-005 0.719 1000 Water 0.598 4.32e+003 1000 Soil 52.7 8.64e+003 1000 Sediment 46.7 3.89e+004 0 Persistence Time: 1.49e+004 hr
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