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2-Methyl-N-{[(4-sulfamoylphenyl)carbamoyl]oxy}propanimidoyl chloride
CC(C)C(=NOC(=O)Nc1ccc(cc1)S(=O)(=O)N)Cl
InChI=1S/C11H14ClN3O4S/c1-7(2)10(12)15-19-11(16)14-8-3-5-9(6-4-8)20(13,17)18/h3-7H,1-2H3,(H,14,16)(H2,13,17,18)
DKAJMQRQZTWDRM-UHFFFAOYSA-N
CSID:339920, http://www.chemspider.com/Chemical-Structure.339920.html (accessed 06:29, Jun 13, 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) = 1.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 429.38 (Adapted Stein & Brown method) Melting Pt (deg C): 170.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.93E-008 (Modified Grain method) Subcooled liquid VP: 1.59E-006 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): 442.2 log Kow used: 1.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 45.367 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.32E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.691E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.55 (KowWin est) Log Kaw used: -10.023 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.573 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4839 Biowin2 (Non-Linear Model) : 0.0328 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3194 (weeks-months) Biowin4 (Primary Survey Model) : 3.2858 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2550 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1147 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): 0.000212 Pa (1.59E-006 mm Hg) Log Koa (Koawin est ): 11.573 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0142 Octanol/air (Koa) model: 0.0918 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.338 Mackay model : 0.531 Octanol/air (Koa) model: 0.88 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.3947 E-12 cm3/molecule-sec Half-Life = 0.939 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.264 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.435 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 82.58 Log Koc: 1.917 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.276E-001 L/mol-sec Kb Half-Life at pH 8: 24.490 days Kb Half-Life at pH 7: 244.896 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.497 (BCF = 3.139) log Kow used: 1.55 (estimated) Volatilization from Water: Henry LC: 2.32E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.513E+008 hours (1.88E+007 days) Half-Life from Model Lake : 4.923E+009 hours (2.051E+008 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 4.34e-005 22.5 1000 Water 31.9 900 1000 Soil 68 1.8e+003 1000 Sediment 0.083 8.1e+003 0 Persistence Time: 1.21e+003 hr
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