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4-Chloro-3-(4-morpholinylsulfonyl)-N-(1H-tetrazol-5-yl)benzamide
c1cc(c(cc1C(=O)Nc2[nH]nnn2)S(=O)(=O)N3CCOCC3)Cl
InChI=1S/C12H13ClN6O4S/c13-9-2-1-8(11(20)14-12-15-17-18-16-12)7-10(9)24(21,22)19-3-5-23-6-4-19/h1-2,7H,3-6H2,(H2,14,15,16,17,18,20)
DMPHQUPTLAHRFJ-UHFFFAOYSA-N
CSID:12263838, http://www.chemspider.com/Chemical-Structure.12263838.html (accessed 14:02, Jun 16, 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) = -1.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 613.83 (Adapted Stein & Brown method) Melting Pt (deg C): 265.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.34E-014 (Modified Grain method) Subcooled liquid VP: 3.21E-011 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): 1586 log Kow used: -1.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.9306e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.66E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.270E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.00 (KowWin est) Log Kaw used: -16.964 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.964 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2504 Biowin2 (Non-Linear Model) : 0.0064 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1059 (months ) Biowin4 (Primary Survey Model) : 3.3402 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1591 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1577 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): 4.28E-009 Pa (3.21E-011 mm Hg) Log Koa (Koawin est ): 15.964 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 701 Octanol/air (Koa) model: 2.26E+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 = 75.7231 E-12 cm3/molecule-sec Half-Life = 0.141 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.695 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 : 218 Log Koc: 2.338 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: -1.00 (estimated) Volatilization from Water: Henry LC: 2.66E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.25E+015 hours (1.771E+014 days) Half-Life from Model Lake : 4.636E+016 hours (1.932E+015 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 1.58e-007 3.39 1000 Water 49.4 1.44e+003 1000 Soil 50.5 2.88e+003 1000 Sediment 0.0961 1.3e+004 0 Persistence Time: 1.17e+003 hr
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