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N-(5-Chloro-2-pyridinyl)-4-methoxy-2,3-dimethylbenzenesulfonamide
Cc1c(c(ccc1OC)S(=O)(=O)Nc2ccc(cn2)Cl)C
InChI=1S/C14H15ClN2O3S/c1-9-10(2)13(6-5-12(9)20-3)21(18,19)17-14-7-4-11(15)8-16-14/h4-8H,1-3H3,(H,16,17)
XQRZKJKZAUAJHD-UHFFFAOYSA-N
CSID:560996, http://www.chemspider.com/Chemical-Structure.560996.html (accessed 14:32, Jun 16, 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) = 3.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 445.53 (Adapted Stein & Brown method) Melting Pt (deg C): 187.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.28E-008 (Modified Grain method) Subcooled liquid VP: 6.34E-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): 13.93 log Kow used: 3.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 38.985 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.63E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.951E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.26 (KowWin est) Log Kaw used: -9.176 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.436 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4962 Biowin2 (Non-Linear Model) : 0.1320 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8484 (months ) Biowin4 (Primary Survey Model) : 3.1322 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0322 Biowin6 (MITI Non-Linear Model): 0.0065 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0474 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): 8.45E-005 Pa (6.34E-007 mm Hg) Log Koa (Koawin est ): 12.436 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0355 Octanol/air (Koa) model: 0.67 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.562 Mackay model : 0.74 Octanol/air (Koa) model: 0.982 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.1780 E-12 cm3/molecule-sec Half-Life = 0.588 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.061 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.651 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3462 Log Koc: 3.539 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 = 1.813 (BCF = 65.01) log Kow used: 3.26 (estimated) Volatilization from Water: Henry LC: 1.63E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.493E+007 hours (2.706E+006 days) Half-Life from Model Lake : 7.084E+008 hours (2.952E+007 days) Removal In Wastewater Treatment: Total removal: 8.62 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.47 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 0.000221 14.1 1000 Water 9.75 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 0.459 1.3e+004 0 Persistence Time: 2.77e+003 hr
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