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Ethyl 4-{[3-(cyclohexylcarbamoyl)-4-methylphenyl]sulfonyl}-1-piperazinecarboxylate
CCOC(=O)N1CCN(CC1)S(=O)(=O)c2ccc(c(c2)C(=O)NC3CCCCC3)C
InChI=1S/C21H31N3O5S/c1-3-29-21(26)23-11-13-24(14-12-23)30(27,28)18-10-9-16(2)19(15-18)20(25)22-17-7-5-4-6-8-17/h9-10,15,17H,3-8,11-14H2,1-2H3,(H,22,25)
UFOOOPVRGSPMLO-UHFFFAOYSA-N
CSID:2260066, http://www.chemspider.com/Chemical-Structure.2260066.html (accessed 18:15, May 21, 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) = 3.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 605.98 (Adapted Stein & Brown method) Melting Pt (deg C): 262.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.31E-013 (Modified Grain method) Subcooled liquid VP: 5.15E-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): 1.912 log Kow used: 3.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 36.787 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.18E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.945E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.48 (KowWin est) Log Kaw used: -12.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.797 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8836 Biowin2 (Non-Linear Model) : 0.7452 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0565 (months ) Biowin4 (Primary Survey Model) : 3.5470 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2005 Biowin6 (MITI Non-Linear Model): 0.0034 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4841 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): 6.87E-009 Pa (5.15E-011 mm Hg) Log Koa (Koawin est ): 15.797 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 437 Octanol/air (Koa) model: 1.54E+003 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 = 71.6777 E-12 cm3/molecule-sec Half-Life = 0.149 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.791 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 : 6249 Log Koc: 3.796 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.578E-015 L/mol-sec Kb Half-Life at pH 8: 8.519E+012 years Kb Half-Life at pH 7: 8.519E+013 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.978 (BCF = 95.06) log Kow used: 3.48 (estimated) Volatilization from Water: Henry LC: 1.18E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.038E+011 hours (4.325E+009 days) Half-Life from Model Lake : 1.132E+012 hours (4.718E+010 days) Removal In Wastewater Treatment: Total removal: 12.58 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.40 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 0.00173 3.58 1000 Water 9.33 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.763 1.3e+004 0 Persistence Time: 2.79e+003 hr
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