1-(Mesitylsulfonyl)-N-propyl-4-piperidinecarboxamide
CCCNC(=O)C1CCN(CC1)S(=O)(=O)c2c(cc(cc2C)C)C
InChI=1S/C18H28N2O3S/c1-5-8-19-18(21)16-6-9-20(10-7-16)24(22,23)17-14(3)11-13(2)12-15(17)4/h11-12,16H,5-10H2,1-4H3,(H,19,21)
IVTKAEADZQIIGQ-UHFFFAOYSA-N
CSID:1371510, http://www.chemspider.com/Chemical-Structure.1371510.html (accessed 11:43, Mar 29, 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) = 3.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 522.90 (Adapted Stein & Brown method) Melting Pt (deg C): 223.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.43E-011 (Modified Grain method) Subcooled liquid VP: 7.2E-009 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): 7.04 log Kow used: 3.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25.758 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.66E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.577E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.43 (KowWin est) Log Kaw used: -10.168 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.598 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9539 Biowin2 (Non-Linear Model) : 0.9188 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1414 (months ) Biowin4 (Primary Survey Model) : 3.3390 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1215 Biowin6 (MITI Non-Linear Model): 0.0197 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5062 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): 9.6E-007 Pa (7.2E-009 mm Hg) Log Koa (Koawin est ): 13.598 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.12 Octanol/air (Koa) model: 9.73 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 51.8812 E-12 cm3/molecule-sec Half-Life = 0.206 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.474 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.397E+004 Log Koc: 4.531 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 = 1.941 (BCF = 87.35) log Kow used: 3.43 (estimated) Volatilization from Water: Henry LC: 1.66E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.622E+008 hours (2.759E+007 days) Half-Life from Model Lake : 7.224E+009 hours (3.01E+008 days) Removal In Wastewater Treatment: Total removal: 11.53 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.36 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 0.00145 4.95 1000 Water 9.39 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.677 1.3e+004 0 Persistence Time: 2.79e+003 hr
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