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[3-Amino-4-(5-methyl-2-furyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl](phenyl)methanone
Cc1ccc(o1)c2c3c(nc4c2c(c(s4)C(=O)c5ccccc5)N)CCCC3
InChI=1S/C23H20N2O2S/c1-13-11-12-17(27-13)18-15-9-5-6-10-16(15)25-23-19(18)20(24)22(28-23)21(26)14-7-3-2-4-8-14/h2-4,7-8,11-12H,5-6,9-10,24H2,1H3
BLMWGOBPLVFMKY-UHFFFAOYSA-N
CSID:1720825, http://www.chemspider.com/Chemical-Structure.1720825.html (accessed 01:59, 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) = 5.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 572.04 (Adapted Stein & Brown method) Melting Pt (deg C): 246.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.56E-012 (Modified Grain method) Subcooled liquid VP: 3.93E-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): 0.03675 log Kow used: 5.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.3351 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.81E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.170E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.85 (KowWin est) Log Kaw used: -12.808 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.658 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6278 Biowin2 (Non-Linear Model) : 0.2079 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9807 (months ) Biowin4 (Primary Survey Model) : 2.9559 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4565 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1388 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): 5.24E-008 Pa (3.93E-010 mm Hg) Log Koa (Koawin est ): 18.658 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 57.3 Octanol/air (Koa) model: 1.12E+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 = 293.2864 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.258 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 : 4.203E+006 Log Koc: 6.624 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 = 2.961 (BCF = 913.9) log Kow used: 5.85 (estimated) Volatilization from Water: Henry LC: 3.81E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.029E+011 hours (1.262E+010 days) Half-Life from Model Lake : 3.304E+012 hours (1.377E+011 days) Removal In Wastewater Treatment: Total removal: 91.39 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.63 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 3.9e-005 0.875 1000 Water 2.8 1.44e+003 1000 Soil 52.9 2.88e+003 1000 Sediment 44.3 1.3e+004 0 Persistence Time: 4.96e+003 hr
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