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5-Chloro-2-methoxy-N-(3-methyl-1-pentyn-3-yl)benzenesulfonamide
CCC(C)(C#C)NS(=O)(=O)c1cc(ccc1OC)Cl
InChI=1S/C13H16ClNO3S/c1-5-13(3,6-2)15-19(16,17)12-9-10(14)7-8-11(12)18-4/h1,7-9,15H,6H2,2-4H3
FRQQCEHLRKOFFQ-UHFFFAOYSA-N
CSID:4099885, http://www.chemspider.com/Chemical-Structure.4099885.html (accessed 19:20, Jul 6, 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) = 3.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 394.84 (Adapted Stein & Brown method) Melting Pt (deg C): 157.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.92E-007 (Modified Grain method) Subcooled liquid VP: 1.11E-005 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): 25.23 log Kow used: 3.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.675 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.07E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.744E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.13 (KowWin est) Log Kaw used: -6.072 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.202 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3694 Biowin2 (Non-Linear Model) : 0.0591 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0554 (months ) Biowin4 (Primary Survey Model) : 3.1707 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1586 Biowin6 (MITI Non-Linear Model): 0.0211 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2214 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): 0.00148 Pa (1.11E-005 mm Hg) Log Koa (Koawin est ): 9.202 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00203 Octanol/air (Koa) model: 0.000391 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0682 Mackay model : 0.14 Octanol/air (Koa) model: 0.0303 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.6553 E-12 cm3/molecule-sec Half-Life = 1.004 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.046 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.104 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4193 Log Koc: 3.623 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 = 1.713 (BCF = 51.7) log Kow used: 3.13 (estimated) Volatilization from Water: Henry LC: 2.07E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.914E+004 hours (2047 days) Half-Life from Model Lake : 5.362E+005 hours (2.234E+004 days) Removal In Wastewater Treatment: Total removal: 6.96 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.83 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 0.0905 24 1000 Water 11.1 1.44e+003 1000 Soil 88.5 2.88e+003 1000 Sediment 0.378 1.3e+004 0 Persistence Time: 2.43e+003 hr
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