Try beta.chemspider
3-Amino-N-(4-ethoxyphenyl)-4-(2-furyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CCOc1ccc(cc1)NC(=O)c2c(c3c(c4c(nc3s2)CCCC4)c5ccco5)N
InChI=1S/C24H23N3O3S/c1-2-29-15-11-9-14(10-12-15)26-23(28)22-21(25)20-19(18-8-5-13-30-18)16-6-3-4-7-17(16)27-24(20)31-22/h5,8-13H,2-4,6-7,25H2,1H3,(H,26,28)
PYUVFXANNQOGHO-UHFFFAOYSA-N
CSID:895452, http://www.chemspider.com/Chemical-Structure.895452.html (accessed 00:17, 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) = 5.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 669.27 (Adapted Stein & Brown method) Melting Pt (deg C): 291.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.2E-015 (Modified Grain method) Subcooled liquid VP: 1.1E-012 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): 0.02453 log Kow used: 5.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.13467 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.71E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.791E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.72 (KowWin est) Log Kaw used: -17.155 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.875 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7588 Biowin2 (Non-Linear Model) : 0.7387 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8441 (months ) Biowin4 (Primary Survey Model) : 3.2594 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3780 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0368 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): 1.47E-010 Pa (1.1E-012 mm Hg) Log Koa (Koawin est ): 22.875 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.05E+004 Octanol/air (Koa) model: 1.84E+010 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 = 292.9045 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.292 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1.148E+006 Log Koc: 6.060 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 = 3.707 (BCF = 5088) log Kow used: 5.72 (estimated) Volatilization from Water: Henry LC: 1.71E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.129E+015 hours (2.97E+014 days) Half-Life from Model Lake : 7.777E+016 hours (3.24E+015 days) Removal In Wastewater Treatment: Total removal: 90.50 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.74 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 8.54e-007 0.876 1000 Water 3.21 1.44e+003 1000 Soil 55.7 2.88e+003 1000 Sediment 41.1 1.3e+004 0 Persistence Time: 4.72e+003 hr
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