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3-Amino-N-(2,3-dimethylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
Cc1cccc(c1C)NC(=O)c2c(c3cc4c(nc3s2)CCCC4)N
InChI=1S/C20H21N3OS/c1-11-6-5-9-15(12(11)2)22-19(24)18-17(21)14-10-13-7-3-4-8-16(13)23-20(14)25-18/h5-6,9-10H,3-4,7-8,21H2,1-2H3,(H,22,24)
GEFUAQZKOGKQLC-UHFFFAOYSA-N
CSID:535142, http://www.chemspider.com/Chemical-Structure.535142.html (accessed 15:34, Jun 16, 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) = 4.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 579.12 (Adapted Stein & Brown method) Melting Pt (deg C): 249.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.33E-013 (Modified Grain method) Subcooled liquid VP: 2.58E-010 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): 0.7924 log Kow used: 4.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7247 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.45E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.445E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.55 (KowWin est) Log Kaw used: -14.851 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.401 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7753 Biowin2 (Non-Linear Model) : 0.7522 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9339 (months ) Biowin4 (Primary Survey Model) : 3.1636 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3207 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6185 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): 3.44E-008 Pa (2.58E-010 mm Hg) Log Koa (Koawin est ): 19.401 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 87.2 Octanol/air (Koa) model: 6.18E+006 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 = 245.1314 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.524 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 : 1.12E+005 Log Koc: 5.049 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 = 2.802 (BCF = 634.1) log Kow used: 4.55 (estimated) Volatilization from Water: Henry LC: 3.45E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.182E+013 hours (1.326E+012 days) Half-Life from Model Lake : 3.471E+014 hours (1.446E+013 days) Removal In Wastewater Treatment: Total removal: 58.63 percent Total biodegradation: 0.54 percent Total sludge adsorption: 58.09 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 8.75e-007 1.05 1000 Water 7.56 1.44e+003 1000 Soil 84.1 2.88e+003 1000 Sediment 8.38 1.3e+004 0 Persistence Time: 3.12e+003 hr
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