Try beta.chemspider
4-(1-Azepanyl)-6-fluoro-3-[(4-methylphenyl)sulfonyl]quinoline
Cc1ccc(cc1)S(=O)(=O)c2cnc3ccc(cc3c2N4CCCCCC4)F
InChI=1S/C22H23FN2O2S/c1-16-6-9-18(10-7-16)28(26,27)21-15-24-20-11-8-17(23)14-19(20)22(21)25-12-4-2-3-5-13-25/h6-11,14-15H,2-5,12-13H2,1H3
JSYNSODJKFQBHO-UHFFFAOYSA-N
CSID:4627276, http://www.chemspider.com/Chemical-Structure.4627276.html (accessed 16:34, May 13, 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) = 5.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 530.89 (Adapted Stein & Brown method) Melting Pt (deg C): 227.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.06E-011 (Modified Grain method) Subcooled liquid VP: 4.5E-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): 0.0588 log Kow used: 5.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7555 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.93E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.729E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.53 (KowWin est) Log Kaw used: -10.438 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.968 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4027 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5820 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9297 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3153 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0941 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): 6E-007 Pa (4.5E-009 mm Hg) Log Koa (Koawin est ): 15.968 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5 Octanol/air (Koa) model: 2.28E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 46.1394 E-12 cm3/molecule-sec Half-Life = 0.232 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.782 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.465E+006 Log Koc: 6.540 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 = 3.561 (BCF = 3640) log Kow used: 5.53 (estimated) Volatilization from Water: Henry LC: 8.93E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.309E+009 hours (5.453E+007 days) Half-Life from Model Lake : 1.428E+010 hours (5.949E+008 days) Removal In Wastewater Treatment: Total removal: 88.65 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.90 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 0.000318 5.56 1000 Water 1.92 4.32e+003 1000 Soil 70 8.64e+003 1000 Sediment 28 3.89e+004 0 Persistence Time: 1.12e+004 hr
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