N-(Isopropylcarbamoyl)-4-[(3-methylphenyl)amino]-3-pyridinesulfonamide
Cc1cccc(c1)Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C
InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21)
NGBFQHCMQULJNZ-UHFFFAOYSA-N
CSID:38123, http://www.chemspider.com/Chemical-Structure.38123.html (accessed 00:00, 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) = 1.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 527.24 (Adapted Stein & Brown method) Melting Pt (deg C): 225.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.98E-011 (Modified Grain method) Subcooled liquid VP: 5.58E-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): 136.6 log Kow used: 1.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 761.17 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.87E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.336E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.95 (KowWin est) Log Kaw used: -14.701 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.651 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2480 Biowin2 (Non-Linear Model) : 0.0073 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0052 (months ) Biowin4 (Primary Survey Model) : 3.1494 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4665 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1654 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): 7.44E-007 Pa (5.58E-009 mm Hg) Log Koa (Koawin est ): 16.651 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.03 Octanol/air (Koa) model: 1.1E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 210.4246 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.610 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7861 Log Koc: 3.895 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 = 0.802 (BCF = 6.344) log Kow used: 1.95 (estimated) Volatilization from Water: Henry LC: 4.87E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.244E+013 hours (9.35E+011 days) Half-Life from Model Lake : 2.448E+014 hours (1.02E+013 days) Removal In Wastewater Treatment: Total removal: 2.20 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.11 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 8.53e-008 1.22 1000 Water 24.2 1.44e+003 1000 Soil 75.7 2.88e+003 1000 Sediment 0.0904 1.3e+004 0 Persistence Time: 1.85e+003 hr
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