Try beta.chemspider
2-(3-ethylphenoxy)-N-[4-(2-pyridylsulfamoyl)phenyl]acetamide
CCc1cccc(c1)OCC(=O)Nc2ccc(cc2)S(=O)(=O)Nc3ccccn3
InChI=1S/C21H21N3O4S/c1-2-16-6-5-7-18(14-16)28-15-21(25)23-17-9-11-19(12-10-17)29(26,27)24-20-8-3-4-13-22-20/h3-14H,2,15H2,1H3,(H,22,24)(H,23,25)
MBUXEGUOLZAIGI-UHFFFAOYSA-N
CSID:1007631, http://www.chemspider.com/Chemical-Structure.1007631.html (accessed 16:58, May 7, 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) = 4.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 618.84 (Adapted Stein & Brown method) Melting Pt (deg C): 268.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.07E-014 (Modified Grain method) Subcooled liquid VP: 2.37E-011 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): 0.9635 log Kow used: 4.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4879 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.57E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.849E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.02 (KowWin est) Log Kaw used: -15.193 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.213 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7938 Biowin2 (Non-Linear Model) : 0.7397 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8885 (months ) Biowin4 (Primary Survey Model) : 3.4494 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1309 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2332 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): 3.16E-009 Pa (2.37E-011 mm Hg) Log Koa (Koawin est ): 19.213 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 949 Octanol/air (Koa) model: 4.01E+006 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 = 69.5579 E-12 cm3/molecule-sec Half-Life = 0.154 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.845 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 : 8.206E+004 Log Koc: 4.914 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 = 2.393 (BCF = 247.4) log Kow used: 4.02 (estimated) Volatilization from Water: Henry LC: 1.57E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.565E+013 hours (3.152E+012 days) Half-Life from Model Lake : 8.252E+014 hours (3.438E+013 days) Removal In Wastewater Treatment: Total removal: 30.99 percent Total biodegradation: 0.33 percent Total sludge adsorption: 30.66 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 5.11e-006 3.69 1000 Water 8.46 1.44e+003 1000 Soil 88.9 2.88e+003 1000 Sediment 2.67 1.3e+004 0 Persistence Time: 2.93e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight