Try beta.chemspider
3-Amino-5-oxo-N-(4-phenoxyphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
c1ccc(cc1)Oc2ccc(cc2)NC(=O)c3c(c4cc5c(nc4s3)CCCC5=O)N
InChI=1S/C24H19N3O3S/c25-21-18-13-17-19(7-4-8-20(17)28)27-24(18)31-22(21)23(29)26-14-9-11-16(12-10-14)30-15-5-2-1-3-6-15/h1-3,5-6,9-13H,4,7-8,25H2,(H,26,29)
BPQDKXDMUULBKD-UHFFFAOYSA-N
CSID:1072033, http://www.chemspider.com/Chemical-Structure.1072033.html (accessed 00:19, 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) = 3.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 653.09 (Adapted Stein & Brown method) Melting Pt (deg C): 284.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.01E-015 (Modified Grain method) Subcooled liquid VP: 2.96E-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): 0.9631 log Kow used: 3.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.8482 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.06E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.353E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.89 (KowWin est) Log Kaw used: -18.482 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.372 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1739 Biowin2 (Non-Linear Model) : 0.9867 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1617 (months ) Biowin4 (Primary Survey Model) : 3.5366 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0466 Biowin6 (MITI Non-Linear Model): 0.0050 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8426 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): 3.95E-010 Pa (2.96E-012 mm Hg) Log Koa (Koawin est ): 22.372 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.6E+003 Octanol/air (Koa) model: 5.78E+009 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 = 178.1317 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.721 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.947500 E-17 cm3/molecule-sec Half-Life = 0.588 Days (at 7E11 mol/cm3) Half-Life = 14.123 Hrs 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 : 6.632E+004 Log Koc: 4.822 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 = 2.292 (BCF = 195.9) log Kow used: 3.89 (estimated) Volatilization from Water: Henry LC: 8.06E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.505E+017 hours (6.273E+015 days) Half-Life from Model Lake : 1.642E+018 hours (6.843E+016 days) Removal In Wastewater Treatment: Total removal: 25.31 percent Total biodegradation: 0.28 percent Total sludge adsorption: 25.02 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 2.33e-008 1.31 1000 Water 8.63 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 1.97 1.3e+004 0 Persistence Time: 2.9e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight