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N-[(4-{[(4-Methylphenyl)sulfonyl]amino}phenyl)sulfonyl]acetamide
Cc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)S(=O)(=O)NC(=O)C
InChI=1S/C15H16N2O5S2/c1-11-3-7-14(8-4-11)24(21,22)17-13-5-9-15(10-6-13)23(19,20)16-12(2)18/h3-10,17H,1-2H3,(H,16,18)
BPAONUWGAWAGNY-UHFFFAOYSA-N
CSID:946722, http://www.chemspider.com/Chemical-Structure.946722.html (accessed 00:49, Jul 6, 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) = 1.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 587.79 (Adapted Stein & Brown method) Melting Pt (deg C): 253.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.96E-013 (Modified Grain method) Subcooled liquid VP: 1.53E-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): 251.2 log Kow used: 1.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.405 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.53E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.572E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.50 (KowWin est) Log Kaw used: -11.574 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.074 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6268 Biowin2 (Non-Linear Model) : 0.1617 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3101 (weeks-months) Biowin4 (Primary Survey Model) : 3.2477 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2763 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3787 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): 2.04E-008 Pa (1.53E-010 mm Hg) Log Koa (Koawin est ): 13.074 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 147 Octanol/air (Koa) model: 2.91 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.9464 E-12 cm3/molecule-sec Half-Life = 0.671 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.049 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 : 1370 Log Koc: 3.137 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 = 0.454 (BCF = 2.846) log Kow used: 1.50 (estimated) Volatilization from Water: Henry LC: 6.53E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.721E+010 hours (7.171E+008 days) Half-Life from Model Lake : 1.877E+011 hours (7.823E+009 days) Removal In Wastewater Treatment: Total removal: 1.97 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 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 0.00733 16.1 1000 Water 33 900 1000 Soil 67 1.8e+003 1000 Sediment 0.0833 8.1e+003 0 Persistence Time: 1.18e+003 hr
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