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2-Cyano-N-(4-sulfamoylphenyl)acetamide
c1cc(ccc1NC(=O)CC#N)S(=O)(=O)N
InChI=1S/C9H9N3O3S/c10-6-5-9(13)12-7-1-3-8(4-2-7)16(11,14)15/h1-4H,5H2,(H,12,13)(H2,11,14,15)
IQSWUJWQROLSRO-UHFFFAOYSA-N
CSID:1760782, http://www.chemspider.com/Chemical-Structure.1760782.html (accessed 18:40, Jul 7, 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) = 0.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 477.07 (Adapted Stein & Brown method) Melting Pt (deg C): 201.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.41E-009 (Modified Grain method) Subcooled liquid VP: 1.04E-007 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): 6341 log Kow used: 0.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8688e+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 : 2.01E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.000E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.43 (KowWin est) Log Kaw used: -14.085 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.515 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1508 Biowin2 (Non-Linear Model) : 0.9990 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5339 (weeks-months) Biowin4 (Primary Survey Model) : 3.6428 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2809 Biowin6 (MITI Non-Linear Model): 0.0870 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0875 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): 1.39E-005 Pa (1.04E-007 mm Hg) Log Koa (Koawin est ): 14.515 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.216 Octanol/air (Koa) model: 80.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.887 Mackay model : 0.945 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.7877 E-12 cm3/molecule-sec Half-Life = 3.837 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 46.042 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.916 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 23.13 Log Koc: 1.364 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: 0.43 (estimated) Volatilization from Water: Henry LC: 2.01E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.506E+012 hours (1.877E+011 days) Half-Life from Model Lake : 4.915E+013 hours (2.048E+012 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 3.4e-008 92.1 1000 Water 44.7 900 1000 Soil 55.2 1.8e+003 1000 Sediment 0.088 8.1e+003 0 Persistence Time: 996 hr
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