Try beta.chemspider
N-(4-Chlorophenyl)-2-(3,4-dichlorophenyl)-4-quinolinecarboxamide
c1ccc2c(c1)c(cc(n2)c3ccc(c(c3)Cl)Cl)C(=O)Nc4ccc(cc4)Cl
InChI=1S/C22H13Cl3N2O/c23-14-6-8-15(9-7-14)26-22(28)17-12-21(13-5-10-18(24)19(25)11-13)27-20-4-2-1-3-16(17)20/h1-12H,(H,26,28)
DUGLTLMDHNBYFE-UHFFFAOYSA-N
CSID:2382641, http://www.chemspider.com/Chemical-Structure.2382641.html (accessed 12:34, May 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) = 6.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 609.14 (Adapted Stein & Brown method) Melting Pt (deg C): 263.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.04E-013 (Modified Grain method) Subcooled liquid VP: 4.25E-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): 0.005275 log Kow used: 6.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0085666 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.88E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.110E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.55 (KowWin est) Log Kaw used: -12.700 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.250 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2068 Biowin2 (Non-Linear Model) : 0.0016 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5800 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9401 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3166 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0838 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): 5.67E-009 Pa (4.25E-011 mm Hg) Log Koa (Koawin est ): 19.250 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 529 Octanol/air (Koa) model: 4.37E+006 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 = 8.7782 E-12 cm3/molecule-sec Half-Life = 1.218 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.622 Hrs 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 : 6.743E+005 Log Koc: 5.829 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 = 4.341 (BCF = 2.194e+004) log Kow used: 6.55 (estimated) Volatilization from Water: Henry LC: 4.88E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.481E+011 hours (1.034E+010 days) Half-Life from Model Lake : 2.707E+012 hours (1.128E+011 days) Removal In Wastewater Treatment: Total removal: 93.50 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.72 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 0.000176 29.2 1000 Water 0.784 4.32e+003 1000 Soil 55.2 8.64e+003 1000 Sediment 44 3.89e+004 0 Persistence Time: 1.43e+004 hr
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