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2-(2,2-Dimethylpropoxy)-4,6-dimethyl-3-[(2-methylphenyl)sulfonyl]pyridine
Cc1ccccc1S(=O)(=O)c2c(cc(nc2OCC(C)(C)C)C)C
InChI=1S/C19H25NO3S/c1-13-9-7-8-10-16(13)24(21,22)17-14(2)11-15(3)20-18(17)23-12-19(4,5)6/h7-11H,12H2,1-6H3
QIOCRCNQUZAYHU-UHFFFAOYSA-N
CSID:2049486, http://www.chemspider.com/Chemical-Structure.2049486.html (accessed 06:53, Jul 9, 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) = 5.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.56 (Adapted Stein & Brown method) Melting Pt (deg C): 189.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.4E-009 (Modified Grain method) Subcooled liquid VP: 4.49E-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): 0.1424 log Kow used: 5.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.59834 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.35E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.697E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.45 (KowWin est) Log Kaw used: -7.522 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.972 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5395 Biowin2 (Non-Linear Model) : 0.2130 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7223 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0458 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1239 Biowin6 (MITI Non-Linear Model): 0.0143 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4843 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): 5.99E-005 Pa (4.49E-007 mm Hg) Log Koa (Koawin est ): 12.972 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0501 Octanol/air (Koa) model: 2.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.644 Mackay model : 0.8 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.9516 E-12 cm3/molecule-sec Half-Life = 0.715 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.585 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.722 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.01E+004 Log Koc: 4.846 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 = 3.496 (BCF = 3134) log Kow used: 5.45 (estimated) Volatilization from Water: Henry LC: 7.35E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.485E+006 hours (6.187E+004 days) Half-Life from Model Lake : 1.62E+007 hours (6.75E+005 days) Removal In Wastewater Treatment: Total removal: 87.62 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.88 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 0.00304 17.2 1000 Water 2.09 4.32e+003 1000 Soil 71.7 8.64e+003 1000 Sediment 26.2 3.89e+004 0 Persistence Time: 1.07e+004 hr
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