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N-(Cyclohexylcarbamoyl)-4-(1-hydroxyethyl)benzenesulfonamide
CC(c1ccc(cc1)S(=O)(=O)NC(=O)NC2CCCCC2)O
InChI=1S/C15H22N2O4S/c1-11(18)12-7-9-14(10-8-12)22(20,21)17-15(19)16-13-5-3-2-4-6-13/h7-11,13,18H,2-6H2,1H3,(H2,16,17,19)
VQDAEOYLIBGCHE-UHFFFAOYSA-N
CSID:17470, http://www.chemspider.com/Chemical-Structure.17470.html (accessed 21:02, Jun 10, 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) = 2.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 507.24 (Adapted Stein & Brown method) Melting Pt (deg C): 215.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03E-012 (Modified Grain method) Subcooled liquid VP: 1.12E-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): 123.9 log Kow used: 2.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 573.74 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.55E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.570E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.15 (KowWin est) Log Kaw used: -12.408 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.558 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7509 Biowin2 (Non-Linear Model) : 0.3755 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6378 (weeks-months) Biowin4 (Primary Survey Model) : 3.5063 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0368 Biowin6 (MITI Non-Linear Model): 0.0167 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0200 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): 1.49E-008 Pa (1.12E-010 mm Hg) Log Koa (Koawin est ): 14.558 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 201 Octanol/air (Koa) model: 88.7 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 = 29.1851 E-12 cm3/molecule-sec Half-Life = 0.366 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.398 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 : 95.53 Log Koc: 1.980 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 = 0.309 (BCF = 2.039) log Kow used: 2.16 (estimated) Volatilization from Water: Henry LC: 9.55E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.108E+011 hours (4.615E+009 days) Half-Life from Model Lake : 1.208E+012 hours (5.035E+010 days) Removal In Wastewater Treatment: Total removal: 2.41 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.31 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 0.00098 8.8 1000 Water 20.5 900 1000 Soil 79.4 1.8e+003 1000 Sediment 0.0958 8.1e+003 0 Persistence Time: 1.49e+003 hr
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