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2-(2-Chlorophenoxy)-N-{4-[(4,6-dimethyl-2-pyrimidinyl)sulfamoyl]phenyl}acetamide
Cc1cc(nc(n1)NS(=O)(=O)c2ccc(cc2)NC(=O)COc3ccccc3Cl)C
InChI=1S/C20H19ClN4O4S/c1-13-11-14(2)23-20(22-13)25-30(27,28)16-9-7-15(8-10-16)24-19(26)12-29-18-6-4-3-5-17(18)21/h3-11H,12H2,1-2H3,(H,24,26)(H,22,23,25)
YBZPGEKBAYLBCF-UHFFFAOYSA-N
CSID:982983, http://www.chemspider.com/Chemical-Structure.982983.html (accessed 05:27, Jun 13, 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) = 3.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 642.96 (Adapted Stein & Brown method) Melting Pt (deg C): 279.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.51E-015 (Modified Grain method) Subcooled liquid VP: 5.49E-012 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): 0.797 log Kow used: 3.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.73127 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.42E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.279E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.85 (KowWin est) Log Kaw used: -12.236 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.086 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8038 Biowin2 (Non-Linear Model) : 0.6772 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7429 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1831 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0831 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5325 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): 7.32E-010 Pa (5.49E-012 mm Hg) Log Koa (Koawin est ): 16.086 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.1E+003 Octanol/air (Koa) model: 2.99E+003 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 = 47.7714 E-12 cm3/molecule-sec Half-Life = 0.224 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.687 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 : 1.233E+004 Log Koc: 4.091 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 = 2.268 (BCF = 185.1) log Kow used: 3.85 (estimated) Volatilization from Water: Henry LC: 1.42E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.716E+010 hours (3.632E+009 days) Half-Life from Model Lake : 9.509E+011 hours (3.962E+010 days) Removal In Wastewater Treatment: Total removal: 23.72 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.45 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 0.00653 5.37 1000 Water 4.53 4.32e+003 1000 Soil 94.2 8.64e+003 1000 Sediment 1.3 3.89e+004 0 Persistence Time: 7.27e+003 hr
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