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2-[(3-Chlorophenyl)sulfanyl]-N-{3-[ethyl(3-methylphenyl)amino]propyl}-4-quinolinecarboxamide
CCN(CCCNC(=O)c1cc(nc2c1cccc2)Sc3cccc(c3)Cl)c4cccc(c4)C
InChI=1S/C28H28ClN3OS/c1-3-32(22-11-6-9-20(2)17-22)16-8-15-30-28(33)25-19-27(31-26-14-5-4-13-24(25)26)34-23-12-7-10-21(29)18-23/h4-7,9-14,17-19H,3,8,15-16H2,1-2H3,(H,30,33)
DOQZLRACHVWMIW-UHFFFAOYSA-N
CSID:3364637, http://www.chemspider.com/Chemical-Structure.3364637.html (accessed 23:59, Jul 6, 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) = 7.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 671.82 (Adapted Stein & Brown method) Melting Pt (deg C): 292.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.9E-016 (Modified Grain method) Subcooled liquid VP: 9.44E-013 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): 0.0002409 log Kow used: 7.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.017042 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.13E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.650E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.65 (KowWin est) Log Kaw used: -13.893 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.543 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3914 Biowin2 (Non-Linear Model) : 0.0072 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5257 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8242 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3515 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7969 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): 1.26E-010 Pa (9.44E-013 mm Hg) Log Koa (Koawin est ): 21.543 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.38E+004 Octanol/air (Koa) model: 8.57E+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 = 245.6047 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.523 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 : 1.155E+007 Log Koc: 7.063 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 = 3.914 (BCF = 8196) log Kow used: 7.65 (estimated) Volatilization from Water: Henry LC: 3.13E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.141E+012 hours (1.725E+011 days) Half-Life from Model Lake : 4.517E+013 hours (1.882E+012 days) Removal In Wastewater Treatment: Total removal: 93.99 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.21 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 0.000515 1.05 1000 Water 0.621 4.32e+003 1000 Soil 51.3 8.64e+003 1000 Sediment 48 3.89e+004 0 Persistence Time: 1.43e+004 hr
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