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N-{4-Chloro-3-[(4-ethoxyphenyl)sulfamoyl]phenyl}-4-oxo-4-(2-thienyl)butanamide
CCOc1ccc(cc1)NS(=O)(=O)c2cc(ccc2Cl)NC(=O)CCC(=O)c3cccs3
InChI=1S/C22H21ClN2O5S2/c1-2-30-17-8-5-15(6-9-17)25-32(28,29)21-14-16(7-10-18(21)23)24-22(27)12-11-19(26)20-4-3-13-31-20/h3-10,13-14,25H,2,11-12H2,1H3,(H,24,27)
YUHHBIZXMBXMMZ-UHFFFAOYSA-N
CSID:3573859, http://www.chemspider.com/Chemical-Structure.3573859.html (accessed 16:03, Jul 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) = 4.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 683.69 (Adapted Stein & Brown method) Melting Pt (deg C): 298.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.07E-016 (Modified Grain method) Subcooled liquid VP: 4.56E-013 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): 0.06224 log Kow used: 4.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.014407 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.49E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.242E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.81 (KowWin est) Log Kaw used: -16.215 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.025 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6793 Biowin2 (Non-Linear Model) : 0.1794 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7683 (months ) Biowin4 (Primary Survey Model) : 3.2315 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0779 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3038 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): 6.08E-011 Pa (4.56E-013 mm Hg) Log Koa (Koawin est ): 21.025 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.93E+004 Octanol/air (Koa) model: 2.6E+008 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 = 57.9993 E-12 cm3/molecule-sec Half-Life = 0.184 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.213 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 : 2.339E+004 Log Koc: 4.369 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 = 2.162 (BCF = 145.2) log Kow used: 4.81 (estimated) Volatilization from Water: Henry LC: 1.49E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.725E+014 hours (3.635E+013 days) Half-Life from Model Lake : 9.518E+015 hours (3.966E+014 days) Removal In Wastewater Treatment: Total removal: 70.78 percent Total biodegradation: 0.63 percent Total sludge adsorption: 70.15 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 2.69e-005 4.43 1000 Water 6.84 1.44e+003 1000 Soil 79.5 2.88e+003 1000 Sediment 13.7 1.3e+004 0 Persistence Time: 3.3e+003 hr
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