Try beta.chemspider
1-[(4-Methoxy-3-methylphenyl)sulfonyl]-1,2,3,4-tetrahydroquinoline
Cc1cc(ccc1OC)S(=O)(=O)N2CCCc3c2cccc3
InChI=1S/C17H19NO3S/c1-13-12-15(9-10-17(13)21-2)22(19,20)18-11-5-7-14-6-3-4-8-16(14)18/h3-4,6,8-10,12H,5,7,11H2,1-2H3
UFTUPJWINGJRCH-UHFFFAOYSA-N
CSID:1247783, http://www.chemspider.com/Chemical-Structure.1247783.html (accessed 09:54, May 15, 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) = 4.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 442.88 (Adapted Stein & Brown method) Melting Pt (deg C): 185.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.54E-008 (Modified Grain method) Subcooled liquid VP: 7.38E-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): 0.8798 log Kow used: 4.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.21751 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.01E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.310E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.73 (KowWin est) Log Kaw used: -5.085 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.815 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8377 Biowin2 (Non-Linear Model) : 0.8703 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2899 (weeks-months) Biowin4 (Primary Survey Model) : 3.3299 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0462 Biowin6 (MITI Non-Linear Model): 0.0219 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4671 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): 9.84E-005 Pa (7.38E-007 mm Hg) Log Koa (Koawin est ): 9.815 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0305 Octanol/air (Koa) model: 0.0016 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.524 Mackay model : 0.709 Octanol/air (Koa) model: 0.114 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.9746 E-12 cm3/molecule-sec Half-Life = 0.306 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.670 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.617 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6044 Log Koc: 3.781 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 = 2.945 (BCF = 880.8) log Kow used: 4.73 (estimated) Volatilization from Water: Henry LC: 2.01E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5191 hours (216.3 days) Half-Life from Model Lake : 5.678E+004 hours (2366 days) Removal In Wastewater Treatment: Total removal: 67.35 percent Total biodegradation: 0.60 percent Total sludge adsorption: 66.74 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 0.185 7.34 1000 Water 12.6 900 1000 Soil 71.2 1.8e+003 1000 Sediment 16 8.1e+003 0 Persistence Time: 1.41e+003 hr
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