3-Methyl-N-{4-[(4-methyl-2-pyrimidinyl)sulfamoyl]phenyl}butanamide
Cc1ccnc(n1)NS(=O)(=O)c2ccc(cc2)NC(=O)CC(C)C
InChI=1S/C16H20N4O3S/c1-11(2)10-15(21)19-13-4-6-14(7-5-13)24(22,23)20-16-17-9-8-12(3)18-16/h4-9,11H,10H2,1-3H3,(H,19,21)(H,17,18,20)
IQLBHQVBBPJDNN-UHFFFAOYSA-N
CSID:626120, http://www.chemspider.com/Chemical-Structure.626120.html (accessed 21:48, Apr 19, 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) = 2.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 544.28 (Adapted Stein & Brown method) Melting Pt (deg C): 233.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.17E-011 (Modified Grain method) Subcooled liquid VP: 2.04E-009 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): 64.44 log Kow used: 2.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 66.597 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.32E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.324E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.33 (KowWin est) Log Kaw used: -10.268 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.598 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8465 Biowin2 (Non-Linear Model) : 0.7908 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3001 (weeks-months) Biowin4 (Primary Survey Model) : 3.4819 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1075 Biowin6 (MITI Non-Linear Model): 0.0052 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9751 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): 2.72E-007 Pa (2.04E-009 mm Hg) Log Koa (Koawin est ): 12.598 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11 Octanol/air (Koa) model: 0.973 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 0.987 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.6889 E-12 cm3/molecule-sec Half-Life = 0.433 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.199 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1435 Log Koc: 3.157 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 = 1.096 (BCF = 12.49) log Kow used: 2.33 (estimated) Volatilization from Water: Henry LC: 1.32E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.279E+008 hours (3.45E+007 days) Half-Life from Model Lake : 9.032E+009 hours (3.763E+008 days) Removal In Wastewater Treatment: Total removal: 2.69 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.60 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 0.00745 10.4 1000 Water 18 900 1000 Soil 81.8 1.8e+003 1000 Sediment 0.11 8.1e+003 0 Persistence Time: 1.56e+003 hr
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