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N-Cyclohexyl-1-[(4-methylphenyl)sulfonyl]-4-piperidinecarboxamide
Cc1ccc(cc1)S(=O)(=O)N2CCC(CC2)C(=O)NC3CCCCC3
InChI=1S/C19H28N2O3S/c1-15-7-9-18(10-8-15)25(23,24)21-13-11-16(12-14-21)19(22)20-17-5-3-2-4-6-17/h7-10,16-17H,2-6,11-14H2,1H3,(H,20,22)
IHKKFJDJHKZOFK-UHFFFAOYSA-N
CSID:918980, http://www.chemspider.com/Chemical-Structure.918980.html (accessed 00:46, Apr 25, 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) = 3.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 539.67 (Adapted Stein & Brown method) Melting Pt (deg C): 231.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.63E-011 (Modified Grain method) Subcooled liquid VP: 2.68E-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): 4.074 log Kow used: 3.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 48.842 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.40E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.919E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.62 (KowWin est) Log Kaw used: -10.242 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.862 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8388 Biowin2 (Non-Linear Model) : 0.7505 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2646 (weeks-months) Biowin4 (Primary Survey Model) : 3.4587 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0311 Biowin6 (MITI Non-Linear Model): 0.0115 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4865 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): 3.57E-007 Pa (2.68E-009 mm Hg) Log Koa (Koawin est ): 13.862 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.4 Octanol/air (Koa) model: 17.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 58.3532 E-12 cm3/molecule-sec Half-Life = 0.183 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.200 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.598E+004 Log Koc: 4.203 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 = 2.090 (BCF = 122.9) log Kow used: 3.62 (estimated) Volatilization from Water: Henry LC: 1.4E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.984E+008 hours (3.327E+007 days) Half-Life from Model Lake : 8.71E+009 hours (3.629E+008 days) Removal In Wastewater Treatment: Total removal: 16.06 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.85 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 0.00504 4.4 1000 Water 11.6 900 1000 Soil 87.3 1.8e+003 1000 Sediment 1.12 8.1e+003 0 Persistence Time: 1.81e+003 hr
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