3-{[(4-Chlorophenyl)sulfonyl]methyl}-N'-hydroxybenzenecarboximidamide
c1cc(cc(c1)C(=NO)N)CS(=O)(=O)c2ccc(cc2)Cl
InChI=1S/C14H13ClN2O3S/c15-12-4-6-13(7-5-12)21(19,20)9-10-2-1-3-11(8-10)14(16)17-18/h1-8,18H,9H2,(H2,16,17)
JEBLYWBMDYPQRL-UHFFFAOYSA-N
CSID:2097240, http://www.chemspider.com/Chemical-Structure.2097240.html (accessed 05:23, Dec 6, 2023)
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) = 1.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 491.13 (Adapted Stein & Brown method) Melting Pt (deg C): 208.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.94E-012 (Modified Grain method) Subcooled liquid VP: 3.48E-010 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): 582.9 log Kow used: 1.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 379.29 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Benzyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.09E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.889E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.38 (KowWin est) Log Kaw used: -13.682 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.062 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4105 Biowin2 (Non-Linear Model) : 0.0261 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2748 (weeks-months) Biowin4 (Primary Survey Model) : 3.2138 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2379 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3370 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): 4.64E-008 Pa (3.48E-010 mm Hg) Log Koa (Koawin est ): 15.062 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 64.7 Octanol/air (Koa) model: 283 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 = 39.2528 E-12 cm3/molecule-sec Half-Life = 0.272 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.270 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 : 6.016E+004 Log Koc: 4.779 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 = 0.362 (BCF = 2.3) log Kow used: 1.38 (estimated) Volatilization from Water: Henry LC: 5.09E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.073E+012 hours (8.637E+010 days) Half-Life from Model Lake : 2.261E+013 hours (9.423E+011 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 2.12e-005 6.54 1000 Water 35.1 900 1000 Soil 64.8 1.8e+003 1000 Sediment 0.0836 8.1e+003 0 Persistence Time: 1.15e+003 hr
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