Try beta.chemspider
3-Amino-N-(3-chloro-4-methylphenyl)-4-(4-isopropylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
Cc1ccc(cc1Cl)NC(=O)c2c(c3c(c4c(nc3s2)CCCC4)c5ccc(cc5)C(C)C)N
InChI=1S/C28H28ClN3OS/c1-15(2)17-9-11-18(12-10-17)23-20-6-4-5-7-22(20)32-28-24(23)25(30)26(34-28)27(33)31-19-13-8-16(3)21(29)14-19/h8-15H,4-7,30H2,1-3H3,(H,31,33)
UFDZFHQLDWXYKE-UHFFFAOYSA-N
CSID:1271925, http://www.chemspider.com/Chemical-Structure.1271925.html (accessed 00:11, Jul 7, 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) = 8.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 712.26 (Adapted Stein & Brown method) Melting Pt (deg C): 311.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.73E-017 (Modified Grain method) Subcooled liquid VP: 7.83E-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): 5.252e-005 log Kow used: 8.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00026063 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.46E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.807E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.43 (KowWin est) Log Kaw used: -15.849 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.279 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5269 Biowin2 (Non-Linear Model) : 0.0535 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4210 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7983 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7526 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1758 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): 1.04E-011 Pa (7.83E-014 mm Hg) Log Koa (Koawin est ): 24.279 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.87E+005 Octanol/air (Koa) model: 4.67E+011 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 = 222.3178 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.577 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 : 2.133E+007 Log Koc: 7.329 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 = 2.852 (BCF = 711.9) log Kow used: 8.43 (estimated) Volatilization from Water: Henry LC: 3.46E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.746E+014 hours (1.561E+013 days) Half-Life from Model Lake : 4.087E+015 hours (1.703E+014 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 8.59e-005 1.15 1000 Water 0.591 4.32e+003 1000 Soil 52.4 8.64e+003 1000 Sediment 47 3.89e+004 0 Persistence Time: 1.49e+004 hr
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