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N-Cyclohexyl-N-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]methanesulfonamide
CS(=O)(=O)N(CC(=O)N1CCN(CC1)c2ccccc2)C3CCCCC3
InChI=1S/C19H29N3O3S/c1-26(24,25)22(18-10-6-3-7-11-18)16-19(23)21-14-12-20(13-15-21)17-8-4-2-5-9-17/h2,4-5,8-9,18H,3,6-7,10-16H2,1H3
XQUNUTAIHUZEEC-UHFFFAOYSA-N
CSID:881717, http://www.chemspider.com/Chemical-Structure.881717.html (accessed 23:46, Jun 5, 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) = 2.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 512.74 (Adapted Stein & Brown method) Melting Pt (deg C): 218.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.12E-010 (Modified Grain method) Subcooled liquid VP: 1.3E-008 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): 46.96 log Kow used: 2.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17573 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.84E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.191E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.27 (KowWin est) Log Kaw used: -11.124 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.394 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6998 Biowin2 (Non-Linear Model) : 0.4718 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0735 (months ) Biowin4 (Primary Survey Model) : 3.2225 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0942 Biowin6 (MITI Non-Linear Model): 0.0048 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1599 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): 1.73E-006 Pa (1.3E-008 mm Hg) Log Koa (Koawin est ): 13.394 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.73 Octanol/air (Koa) model: 6.08 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.984 Mackay model : 0.993 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 234.2796 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.548 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2048 Log Koc: 3.311 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 = 1.050 (BCF = 11.21) log Kow used: 2.27 (estimated) Volatilization from Water: Henry LC: 1.84E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.199E+009 hours (2.583E+008 days) Half-Life from Model Lake : 6.762E+010 hours (2.818E+009 days) Removal In Wastewater Treatment: Total removal: 2.59 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.49 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 0.000115 1.1 1000 Water 18 1.44e+003 1000 Soil 81.9 2.88e+003 1000 Sediment 0.103 1.3e+004 0 Persistence Time: 2.15e+003 hr
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