4-Chloro-3-sulfamoyl-N-(2,4,6-trimethyl-1-pyridiniumyl)benzenecarboximidate
O=S(=O)(N)c1c(Cl)ccc(c1)C(\[O-])=N\[n+]2c(cc(cc2C)C)C
InChI=1S/C15H16ClN3O3S/c1-9-6-10(2)19(11(3)7-9)18-15(20)12-4-5-13(16)14(8-12)23(17,21)22/h4-8H,1-3H3,(H2-,17,18,20,21,22)
PNDYDXDNOWKEBO-UHFFFAOYSA-N
CSID:7845551, http://www.chemspider.com/Chemical-Structure.7845551.html (accessed 03:37, Apr 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) = 1.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 518.69 (Adapted Stein & Brown method) Melting Pt (deg C): 221.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.97E-013 (Modified Grain method) Subcooled liquid VP: 5E-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): 144 log Kow used: 1.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21146 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.41E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.287E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.88 (KowWin est) Log Kaw used: -13.239 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.119 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5602 Biowin2 (Non-Linear Model) : 0.0900 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9839 (months ) Biowin4 (Primary Survey Model) : 2.9649 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1718 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1587 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): 6.67E-009 Pa (5E-011 mm Hg) Log Koa (Koawin est ): 15.119 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 450 Octanol/air (Koa) model: 323 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 = 7.4827 E-12 cm3/molecule-sec Half-Life = 1.429 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.153 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 : 6850 Log Koc: 3.836 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 = 0.747 (BCF = 5.582) log Kow used: 1.88 (estimated) Volatilization from Water: Henry LC: 1.41E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.822E+011 hours (3.259E+010 days) Half-Life from Model Lake : 8.533E+012 hours (3.555E+011 days) Removal In Wastewater Treatment: Total removal: 2.15 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.05 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 0.00028 34.3 1000 Water 25.8 1.44e+003 1000 Soil 74.1 2.88e+003 1000 Sediment 0.0893 1.3e+004 0 Persistence Time: 1.78e+003 hr
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