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N-[2-(4-Fluorophenyl)ethyl]-2-(3-methoxyphenyl)-4-quinolinecarboxamide
COc1cccc(c1)c2cc(c3ccccc3n2)C(=O)NCCc4ccc(cc4)F
InChI=1S/C25H21FN2O2/c1-30-20-6-4-5-18(15-20)24-16-22(21-7-2-3-8-23(21)28-24)25(29)27-14-13-17-9-11-19(26)12-10-17/h2-12,15-16H,13-14H2,1H3,(H,27,29)
ANEGOWGCRRUZFC-UHFFFAOYSA-N
CSID:1059265, http://www.chemspider.com/Chemical-Structure.1059265.html (accessed 07:44, Jul 9, 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) = 5.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 597.25 (Adapted Stein & Brown method) Melting Pt (deg C): 258.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.48E-013 (Modified Grain method) Subcooled liquid VP: 8.7E-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): 0.05043 log Kow used: 5.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.2388 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.53E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.591E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.60 (KowWin est) Log Kaw used: -13.841 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.441 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1436 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7201 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4975 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0390 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9697 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): 1.16E-008 Pa (8.7E-011 mm Hg) Log Koa (Koawin est ): 19.441 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 259 Octanol/air (Koa) model: 6.78E+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 = 60.5324 E-12 cm3/molecule-sec Half-Life = 0.177 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.120 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 : 2.741E+006 Log Koc: 6.438 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 = 3.610 (BCF = 4077) log Kow used: 5.60 (estimated) Volatilization from Water: Henry LC: 3.53E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.319E+012 hours (1.383E+011 days) Half-Life from Model Lake : 3.621E+013 hours (1.509E+012 days) Removal In Wastewater Treatment: Total removal: 89.42 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.67 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 7.53e-006 4.24 1000 Water 1.79 4.32e+003 1000 Soil 68.5 8.64e+003 1000 Sediment 29.7 3.89e+004 0 Persistence Time: 1.15e+004 hr
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