Try beta.chemspider
2-(Benzylsulfonyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-3-amine
c1ccc(cc1)CS(=O)(=O)c2c(c3cc4c(nc3s2)CCCC4)N
InChI=1S/C18H18N2O2S2/c19-16-14-10-13-8-4-5-9-15(13)20-17(14)23-18(16)24(21,22)11-12-6-2-1-3-7-12/h1-3,6-7,10H,4-5,8-9,11,19H2
ZZYVNBRMJUQQTB-UHFFFAOYSA-N
CSID:489708, http://www.chemspider.com/Chemical-Structure.489708.html (accessed 22:34, Jul 5, 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) = 3.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 541.89 (Adapted Stein & Brown method) Melting Pt (deg C): 232.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.39E-011 (Modified Grain method) Subcooled liquid VP: 2.35E-009 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): 2.164 log Kow used: 3.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 320 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.34E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.030E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.99 (KowWin est) Log Kaw used: -13.019 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.009 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5806 Biowin2 (Non-Linear Model) : 0.2620 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1443 (months ) Biowin4 (Primary Survey Model) : 3.0900 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5903 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2871 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): 3.13E-007 Pa (2.35E-009 mm Hg) Log Koa (Koawin est ): 17.009 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.57 Octanol/air (Koa) model: 2.51E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 201.9176 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.636 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.846E+005 Log Koc: 5.767 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 = 2.371 (BCF = 234.8) log Kow used: 3.99 (estimated) Volatilization from Water: Henry LC: 2.34E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.737E+011 hours (1.974E+010 days) Half-Life from Model Lake : 5.168E+012 hours (2.153E+011 days) Removal In Wastewater Treatment: Total removal: 29.61 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.29 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 6.33e-006 1.27 1000 Water 8.5 1.44e+003 1000 Soil 89 2.88e+003 1000 Sediment 2.49 1.3e+004 0 Persistence Time: 2.92e+003 hr
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