N-[(4-{[(3-Chlorophenyl)carbamoyl]amino}phenyl)sulfonyl]acetamide
CC(=O)NS(=O)(=O)c1ccc(cc1)NC(=O)Nc2cccc(c2)Cl
InChI=1S/C15H14ClN3O4S/c1-10(20)19-24(22,23)14-7-5-12(6-8-14)17-15(21)18-13-4-2-3-11(16)9-13/h2-9H,1H3,(H,19,20)(H2,17,18,21)
NBEWWOWQLQMQSS-UHFFFAOYSA-N
CSID:1031699, http://www.chemspider.com/Chemical-Structure.1031699.html (accessed 16:59, Apr 20, 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) = 1.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 598.83 (Adapted Stein & Brown method) Melting Pt (deg C): 258.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.21E-013 (Modified Grain method) Subcooled liquid VP: 7.91E-011 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): 108.1 log Kow used: 1.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0084 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.09E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.894E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.93 (KowWin est) Log Kaw used: -15.068 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.998 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3900 Biowin2 (Non-Linear Model) : 0.0143 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1798 (months ) Biowin4 (Primary Survey Model) : 3.1517 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3098 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4092 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): 1.05E-008 Pa (7.91E-011 mm Hg) Log Koa (Koawin est ): 16.998 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 284 Octanol/air (Koa) model: 2.44E+004 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 = 44.7303 E-12 cm3/molecule-sec Half-Life = 0.239 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.869 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 : 1583 Log Koc: 3.200 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 = 0.788 (BCF = 6.137) log Kow used: 1.93 (estimated) Volatilization from Water: Henry LC: 2.09E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.373E+013 hours (2.239E+012 days) Half-Life from Model Lake : 5.861E+014 hours (2.442E+013 days) Removal In Wastewater Treatment: Total removal: 2.19 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.09 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 3.1e-006 5.74 1000 Water 24.7 1.44e+003 1000 Soil 75.2 2.88e+003 1000 Sediment 0.09 1.3e+004 0 Persistence Time: 1.83e+003 hr
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