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3-Methyl-N-{4-[(4-methyl-2-pyrimidinyl)sulfamoyl]phenyl}-1-benzofuran-2-carboxamide
Cc1ccnc(n1)NS(=O)(=O)c2ccc(cc2)NC(=O)c3c(c4ccccc4o3)C
InChI=1S/C21H18N4O4S/c1-13-11-12-22-21(23-13)25-30(27,28)16-9-7-15(8-10-16)24-20(26)19-14(2)17-5-3-4-6-18(17)29-19/h3-12H,1-2H3,(H,24,26)(H,22,23,25)
XHLAQHNAJRQGDU-UHFFFAOYSA-N
CSID:1044671, http://www.chemspider.com/Chemical-Structure.1044671.html (accessed 16:38, May 18, 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) = 3.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 651.36 (Adapted Stein & Brown method) Melting Pt (deg C): 283.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.56E-015 (Modified Grain method) Subcooled liquid VP: 3.3E-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): 2.889 log Kow used: 3.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.40312 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.774E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.38 (KowWin est) Log Kaw used: -12.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.689 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8659 Biowin2 (Non-Linear Model) : 0.7017 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0617 (months ) Biowin4 (Primary Survey Model) : 3.3066 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2530 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4296 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): 4.4E-010 Pa (3.3E-012 mm Hg) Log Koa (Koawin est ): 15.689 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.82E+003 Octanol/air (Koa) model: 1.2E+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 = 57.4245 E-12 cm3/molecule-sec Half-Life = 0.186 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.235 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 : 2.521E+004 Log Koc: 4.402 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 = 1.902 (BCF = 79.74) log Kow used: 3.38 (estimated) Volatilization from Water: Henry LC: 1.2E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.003E+011 hours (4.178E+009 days) Half-Life from Model Lake : 1.094E+012 hours (4.558E+010 days) Removal In Wastewater Treatment: Total removal: 10.58 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.41 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 0.0241 4.47 1000 Water 10.5 1.44e+003 1000 Soil 88.9 2.88e+003 1000 Sediment 0.665 1.3e+004 0 Persistence Time: 2.45e+003 hr
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