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N~2~-Benzyl-N~2~-[(4-methoxyphenyl)sulfonyl]-N-(4-sulfamoylphenyl)glycinamide
COc1ccc(cc1)S(=O)(=O)N(Cc2ccccc2)CC(=O)Nc3ccc(cc3)S(=O)(=O)N
InChI=1S/C22H23N3O6S2/c1-31-19-9-13-21(14-10-19)33(29,30)25(15-17-5-3-2-4-6-17)16-22(26)24-18-7-11-20(12-8-18)32(23,27)28/h2-14H,15-16H2,1H3,(H,24,26)(H2,23,27,28)
DZOOOWSEOVQFPP-UHFFFAOYSA-N
CSID:1682221, http://www.chemspider.com/Chemical-Structure.1682221.html (accessed 10:25, Jun 3, 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) = 2.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 715.95 (Adapted Stein & Brown method) Melting Pt (deg C): 313.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.58E-017 (Modified Grain method) Subcooled liquid VP: 6.23E-014 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): 11.47 log Kow used: 2.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7267 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.27E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.011E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.18 (KowWin est) Log Kaw used: -16.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.465 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9846 Biowin2 (Non-Linear Model) : 0.9424 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0270 (months ) Biowin4 (Primary Survey Model) : 3.4289 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3215 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6371 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): 8.31E-012 Pa (6.23E-014 mm Hg) Log Koa (Koawin est ): 18.465 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.61E+005 Octanol/air (Koa) model: 7.16E+005 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 = 28.1276 E-12 cm3/molecule-sec Half-Life = 0.380 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.563 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 : 4.3E+004 Log Koc: 4.633 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 = 0.979 (BCF = 9.529) log Kow used: 2.18 (estimated) Volatilization from Water: Henry LC: 1.27E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.02E+015 hours (4.25E+013 days) Half-Life from Model Lake : 1.113E+016 hours (4.637E+014 days) Removal In Wastewater Treatment: Total removal: 2.45 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.35 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 0.000295 9.13 1000 Water 19.5 1.44e+003 1000 Soil 80.4 2.88e+003 1000 Sediment 0.098 1.3e+004 0 Persistence Time: 2.07e+003 hr
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