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N-[4-(Cyclohexylsulfamoyl)phenyl]-2-(2,6-dimethylphenoxy)acetamide
Cc1cccc(c1OCC(=O)Nc2ccc(cc2)S(=O)(=O)NC3CCCCC3)C
InChI=1S/C22H28N2O4S/c1-16-7-6-8-17(2)22(16)28-15-21(25)23-18-11-13-20(14-12-18)29(26,27)24-19-9-4-3-5-10-19/h6-8,11-14,19,24H,3-5,9-10,15H2,1-2H3,(H,23,25)
XTPVKVURBPFHQV-UHFFFAOYSA-N
CSID:1652111, http://www.chemspider.com/Chemical-Structure.1652111.html (accessed 01:44, Apr 27, 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) = 5.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 604.03 (Adapted Stein & Brown method) Melting Pt (deg C): 261.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.51E-013 (Modified Grain method) Subcooled liquid VP: 5.79E-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): 0.03053 log Kow used: 5.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.41822 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.20E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.711E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.74 (KowWin est) Log Kaw used: -11.531 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.271 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0006 Biowin2 (Non-Linear Model) : 0.9604 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0166 (months ) Biowin4 (Primary Survey Model) : 3.3923 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0957 Biowin6 (MITI Non-Linear Model): 0.0127 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5000 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): 7.72E-009 Pa (5.79E-011 mm Hg) Log Koa (Koawin est ): 17.271 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 389 Octanol/air (Koa) model: 4.58E+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 = 73.8753 E-12 cm3/molecule-sec Half-Life = 0.145 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.737 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 : 1.08E+004 Log Koc: 4.033 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 = 3.717 (BCF = 5208) log Kow used: 5.74 (estimated) Volatilization from Water: Henry LC: 7.2E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.66E+010 hours (6.915E+008 days) Half-Life from Model Lake : 1.81E+011 hours (7.544E+009 days) Removal In Wastewater Treatment: Total removal: 90.65 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.89 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 0.00497 3.48 1000 Water 3.24 1.44e+003 1000 Soil 53.9 2.88e+003 1000 Sediment 42.9 1.3e+004 0 Persistence Time: 4.55e+003 hr
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