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6-(1-Piperidinylcarbonyl)-N-(4-sulfamoylphenyl)-3-cyclohexene-1-carboxamide
c1cc(ccc1NC(=O)C2CC=CCC2C(=O)N3CCCCC3)S(=O)(=O)N
InChI=1S/C19H25N3O4S/c20-27(25,26)15-10-8-14(9-11-15)21-18(23)16-6-2-3-7-17(16)19(24)22-12-4-1-5-13-22/h2-3,8-11,16-17H,1,4-7,12-13H2,(H,21,23)(H2,20,25,26)
DXPNWFRFMPQJTI-UHFFFAOYSA-N
CSID:2386258, http://www.chemspider.com/Chemical-Structure.2386258.html (accessed 04:27, Jul 6, 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) = 2.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 613.06 (Adapted Stein & Brown method) Melting Pt (deg C): 265.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.76E-014 (Modified Grain method) Subcooled liquid VP: 3.36E-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): 45.56 log Kow used: 2.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 685.04 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.26E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.774E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.20 (KowWin est) Log Kaw used: -13.422 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.622 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9815 Biowin2 (Non-Linear Model) : 0.9444 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2256 (months ) Biowin4 (Primary Survey Model) : 3.6938 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0089 Biowin6 (MITI Non-Linear Model): 0.0062 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5896 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): 4.48E-009 Pa (3.36E-011 mm Hg) Log Koa (Koawin est ): 15.622 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 670 Octanol/air (Koa) model: 1.03E+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 = 108.9585 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.178 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs 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 : 8185 Log Koc: 3.913 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 = 0.995 (BCF = 9.889) log Kow used: 2.20 (estimated) Volatilization from Water: Henry LC: 9.26E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.251E+012 hours (5.213E+010 days) Half-Life from Model Lake : 1.365E+013 hours (5.686E+011 days) Removal In Wastewater Treatment: Total removal: 2.48 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.38 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 0.000291 0.868 1000 Water 19.2 1.44e+003 1000 Soil 80.7 2.88e+003 1000 Sediment 0.0993 1.3e+004 0 Persistence Time: 2.08e+003 hr
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