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N-Cyclohexyl-2-{4-[(4-methylphenyl)sulfonyl]-1-piperazinyl}acetamide
Cc1ccc(cc1)S(=O)(=O)N2CCN(CC2)CC(=O)NC3CCCCC3
InChI=1S/C19H29N3O3S/c1-16-7-9-18(10-8-16)26(24,25)22-13-11-21(12-14-22)15-19(23)20-17-5-3-2-4-6-17/h7-10,17H,2-6,11-15H2,1H3,(H,20,23)
GEVDJIKPSXIIJV-UHFFFAOYSA-N
CSID:1192305, http://www.chemspider.com/Chemical-Structure.1192305.html (accessed 06:34, Jun 13, 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) = 2.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 556.60 (Adapted Stein & Brown method) Melting Pt (deg C): 239.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.79E-012 (Modified Grain method) Subcooled liquid VP: 9.85E-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): 42.73 log Kow used: 2.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4593.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.89E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.598E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.32 (KowWin est) Log Kaw used: -12.491 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.811 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6264 Biowin2 (Non-Linear Model) : 0.2083 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9766 (months ) Biowin4 (Primary Survey Model) : 3.1491 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0614 Biowin6 (MITI Non-Linear Model): 0.0057 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5748 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): 1.31E-007 Pa (9.85E-010 mm Hg) Log Koa (Koawin est ): 14.811 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 22.8 Octanol/air (Koa) model: 159 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 141.0739 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.910 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.224E+004 Log Koc: 4.088 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 = 1.087 (BCF = 12.21) log Kow used: 2.32 (estimated) Volatilization from Water: Henry LC: 7.89E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.446E+011 hours (6.023E+009 days) Half-Life from Model Lake : 1.577E+012 hours (6.571E+010 days) Removal In Wastewater Treatment: Total removal: 2.68 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.58 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 7e-005 1.82 1000 Water 17.2 1.44e+003 1000 Soil 82.7 2.88e+003 1000 Sediment 0.107 1.3e+004 0 Persistence Time: 2.21e+003 hr
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