Try beta.chemspider
8-Quinolinyl 4-methylbenzenesulfonate
Cc1ccc(cc1)S(=O)(=O)Oc2cccc3c2nccc3
InChI=1S/C16H13NO3S/c1-12-7-9-14(10-8-12)21(18,19)20-15-6-2-4-13-5-3-11-17-16(13)15/h2-11H,1H3
WJVMBQQDRQGWNF-UHFFFAOYSA-N
CSID:405911, http://www.chemspider.com/Chemical-Structure.405911.html (accessed 14:51, Apr 26, 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) = 3.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 452.84 (Adapted Stein & Brown method) Melting Pt (deg C): 190.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.68E-009 (Modified Grain method) Subcooled liquid VP: 4.18E-007 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): 9.984 log Kow used: 3.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.6436 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.20E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.030E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.62 (KowWin est) Log Kaw used: -8.765 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.385 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6597 Biowin2 (Non-Linear Model) : 0.3396 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4628 (weeks-months) Biowin4 (Primary Survey Model) : 3.3473 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0548 Biowin6 (MITI Non-Linear Model): 0.0099 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4900 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): 5.57E-005 Pa (4.18E-007 mm Hg) Log Koa (Koawin est ): 12.385 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0538 Octanol/air (Koa) model: 0.596 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.66 Mackay model : 0.812 Octanol/air (Koa) model: 0.979 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 129.1559 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.994 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.736 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.182E+005 Log Koc: 5.073 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 = 2.089 (BCF = 122.8) log Kow used: 3.62 (estimated) Volatilization from Water: Henry LC: 4.2E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.412E+007 hours (1.005E+006 days) Half-Life from Model Lake : 2.631E+008 hours (1.096E+007 days) Removal In Wastewater Treatment: Total removal: 16.06 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.85 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 0.00113 1.99 1000 Water 11.5 900 1000 Soil 87.4 1.8e+003 1000 Sediment 1.11 8.1e+003 0 Persistence Time: 1.83e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight