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N-(1-Ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)-2-(2-thienyl)-4-quinolinecarboxamide
CCN1c2ccc(c3c2c(ccc3)C1=O)NC(=O)c4cc(nc5c4cccc5)c6cccs6
InChI=1S/C27H19N3O2S/c1-2-30-23-13-12-21(17-8-5-9-18(25(17)23)27(30)32)29-26(31)19-15-22(24-11-6-14-33-24)28-20-10-4-3-7-16(19)20/h3-15H,2H2,1H3,(H,29,31)
HCVIFKYKWACYRE-UHFFFAOYSA-N
CSID:3387766, http://www.chemspider.com/Chemical-Structure.3387766.html (accessed 02:59, Jul 8, 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) = 4.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 740.29 (Adapted Stein & Brown method) Melting Pt (deg C): 324.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.65E-018 (Modified Grain method) Subcooled liquid VP: 1.38E-014 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): 0.008065 log Kow used: 4.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0060431 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.82E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.144E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.87 (KowWin est) Log Kaw used: -14.938 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.808 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9538 Biowin2 (Non-Linear Model) : 0.8816 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0973 (months ) Biowin4 (Primary Survey Model) : 3.6100 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2153 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5938 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): 1.84E-012 Pa (1.38E-014 mm Hg) Log Koa (Koawin est ): 19.808 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.63E+006 Octanol/air (Koa) model: 1.58E+007 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 = 73.1650 E-12 cm3/molecule-sec Half-Life = 0.146 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.754 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 : 4.87E+006 Log Koc: 6.688 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 = 3.050 (BCF = 1123) log Kow used: 4.87 (estimated) Volatilization from Water: Henry LC: 2.82E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.402E+013 hours (1.834E+012 days) Half-Life from Model Lake : 4.802E+014 hours (2.001E+013 days) Removal In Wastewater Treatment: Total removal: 73.16 percent Total biodegradation: 0.65 percent Total sludge adsorption: 72.52 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 0.0151 3.51 1000 Water 7.26 1.44e+003 1000 Soil 76.1 2.88e+003 1000 Sediment 16.6 1.3e+004 0 Persistence Time: 2.99e+003 hr
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