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N-[3-(3,5-Dimethyl-1H-pyrazol-1-yl)-2-hydroxypropyl]-N-(4-methylphenyl)-2-naphthalenesulfonamide
Cc1ccc(cc1)N(CC(Cn2c(cc(n2)C)C)O)S(=O)(=O)c3ccc4ccccc4c3
InChI=1S/C25H27N3O3S/c1-18-8-11-23(12-9-18)28(17-24(29)16-27-20(3)14-19(2)26-27)32(30,31)25-13-10-21-6-4-5-7-22(21)15-25/h4-15,24,29H,16-17H2,1-3H3
WHVQUFOUFLVPRB-UHFFFAOYSA-N
CSID:2182722, http://www.chemspider.com/Chemical-Structure.2182722.html (accessed 23:18, May 21, 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) = 5.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 617.64 (Adapted Stein & Brown method) Melting Pt (deg C): 267.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.85E-017 (Modified Grain method) Subcooled liquid VP: 4.07E-014 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): 0.0528 log Kow used: 5.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.043224 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.32E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.915E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.21 (KowWin est) Log Kaw used: -11.753 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.963 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8563 Biowin2 (Non-Linear Model) : 0.3714 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1411 (months ) Biowin4 (Primary Survey Model) : 3.1230 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1930 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4055 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): 5.43E-012 Pa (4.07E-014 mm Hg) Log Koa (Koawin est ): 16.963 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.53E+005 Octanol/air (Koa) model: 2.25E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 227.2714 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.565 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.746E+004 Log Koc: 4.439 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 = 2.665 (BCF = 462.6) log Kow used: 5.21 (estimated) Volatilization from Water: Henry LC: 4.32E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.874E+010 hours (1.197E+009 days) Half-Life from Model Lake : 3.135E+011 hours (1.306E+010 days) Removal In Wastewater Treatment: Total removal: 83.33 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.62 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 0.0203 1.13 1000 Water 7.31 1.44e+003 1000 Soil 57.7 2.88e+003 1000 Sediment 35 1.3e+004 0 Persistence Time: 2.5e+003 hr
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