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N-[4-Methyl-3-(4-morpholinylsulfonyl)phenyl]-2-(1H-tetrazol-1-yl)benzamide
Cc1ccc(cc1S(=O)(=O)N2CCOCC2)NC(=O)c3ccccc3n4cnnn4
InChI=1S/C19H20N6O4S/c1-14-6-7-15(12-18(14)30(27,28)24-8-10-29-11-9-24)21-19(26)16-4-2-3-5-17(16)25-13-20-22-23-25/h2-7,12-13H,8-11H2,1H3,(H,21,26)
FRNJTIQRQFTXSP-UHFFFAOYSA-N
CSID:4022647, http://www.chemspider.com/Chemical-Structure.4022647.html (accessed 00:20, Apr 24, 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) = 0.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 653.74 (Adapted Stein & Brown method) Melting Pt (deg C): 284.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.82E-015 (Modified Grain method) Subcooled liquid VP: 2.85E-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): 418.8 log Kow used: 0.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2983.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.44E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.142E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.80 (KowWin est) Log Kaw used: -19.230 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.030 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4610 Biowin2 (Non-Linear Model) : 0.0378 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1146 (months ) Biowin4 (Primary Survey Model) : 3.3567 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2483 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6043 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): 3.8E-010 Pa (2.85E-012 mm Hg) Log Koa (Koawin est ): 20.030 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.89E+003 Octanol/air (Koa) model: 2.63E+007 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 = 81.3971 E-12 cm3/molecule-sec Half-Life = 0.131 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.577 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 : 8406 Log Koc: 3.925 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 = 0.500 (BCF = 3.162) log Kow used: 0.80 (estimated) Volatilization from Water: Henry LC: 1.44E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.416E+017 hours (3.507E+016 days) Half-Life from Model Lake : 9.181E+018 hours (3.826E+017 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 1.01e-008 3.15 1000 Water 45.3 1.44e+003 1000 Soil 54.6 2.88e+003 1000 Sediment 0.0937 1.3e+004 0 Persistence Time: 1.25e+003 hr
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